Presentations

Session Organizers

1. Chemical Text Mining and Public Molecular Databases, ACS Fall Meeting, Washington DC August 2009

2. InChI Symposium, ACS Spring Meeting San Diego, March 2012

3. Public Databases Serving the Chemistry Community, ACS Spring Meeting, New Orleans, April 2013

4. Role and Value of Social Networking in Advancing the Chemical Sciences, ACS Fall Meeting, Indianapolis, September 2013

5. Exchangeable Molecular and Analytical Data Formats and their Importance in Facilitating Data Exchange, ACS Fall Meeting, Indianapolis, September 2013

6. Joint CINF-RSC CICAG Symposium: Chemical Schemas, Taxonomies and Ontologies, ACS Spring Meeting, Dallas, March 2014

7. Neglected and Rare Disease Drug Discovery Needs Open Data, ACS Spring Meeting, Dallas, March 2014

8. Keeping the Thrill Alive: Research Data and Electronic Notebooks, ACS Spring Meeting, Dallas, March 2014

9. Mobile Devices, Augmented Reality, and The Mobile Chemistry Classroom, ACS Spring Meeting, Dallas, March 2014

10. Inspiring the Next Generation To Pursue Computational Chemistry and Cheminformatics, ACS Fall Meeting, San Francisco, August 2014

11. Informatics 2.0 for the Analytical Sciences: Big Data, the Semantic Web, and Metadata, ACS Fall Meeting, Boston, August 2015

12. Division of Environmental Sciences, ACS Spring Meeting, San Francisco, April 2016

1995

B. Antalek, A.J. Williams and J. Texter, NMR analysis of percolation in AOT/toluene reverse microemulsions.  210th ACS National Meeting, Chicago, IL, August 20-24 (1995),   (Pt. 1),  COLL-029.

1996

R.Lok, A.J. Williams and R. Leone, Facile rearrangements of alkynylamino heterocycles with noble metal cations. 212th ACS National Meeting, Orlando, FL, August 25-29  (1996), ORGN-392.

1997

A.J. Williams, J. Texter and B. Antalek, Continuous pseudophase transitions in microemulsions. 214th ACS National Meeting, Las Vegas, NV, September 7-11  (1997), PHYS-113.

A.J.Williams, P. Jurgutis, A. Petrauskas and V. Kulkov, SLIMS, A spectral Laboratory Information Management System based on web technology,  214th ACS National Meeting, Las Vegas, NV, September 7-11  (1997),     CINF-064.

A.J. Williams, D.E. Brown and D. McLaughlin, Web-based management of analytical data. 213th ACS National Meeting, San Francisco, April 13-17 (1997), ANYL-121.

A.J. Williams, Applications of ACD/Labs Software for Spectral Management, Databasing and Prediction, University of Akron NMR Symposium, Fall 1997

1998

A.J. Williams, Applications of Spectral Databasing and NMR Prediction Tools for the Efficient Screening and Management of Combinatorial NMR Datasets, Combinatorial Applications Meeting, Philadelphia, Pennsylvania, July 1998

A.J. Williams, V. Shilay and D. Mityushev, Developments in NMR chemical shift prediction and utilization of user databases to improve possibilities for structure elucidation. 216th ACS National Meeting, Boston, August 23-27 (1998), COMP-020.

A.J. Williams and V. Kulkov, Slims: Sample, structure and spectral laboratory information management system with web interface, 216th ACS National Meeting, Boston, August 23-27 (1998), COMP-064. Abstract

A.J. Williams and V. Kulkov, ACD/Ilab as a universal web front-end to chemical information resources, 216th ACS National Meeting, Boston, August 23-27 (1998), CINF-016.  Abstract

A.J. Williams, Combinatorial NMR applications, December 3rd 1998. San Diego Varian Users Meeting

A.J. Williams, Developments in Physicochemical & Spectral Prediction and Databasing Tools, Synopsys Users Meeting, Princeton, New Jersey, September 30th 1998.

1999

A.J. Williams and V. Kulkov, Searching NMR databases and predicting NMR spectra over the web, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-071. Abstract

A.J. Williams and V. Kulkov, Web-based access to structure-based prediction and databases for spectroscopy and physical properties, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-064. Abstract

A.J. Williams, High-throughput screening software tools for analytical spectroscopy, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-030. Abstract

A.J. Williams, V. Kulkov and A. Karezin, SLIMS: A web-based solution for sample, structure, and spectral management., 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-020. Abstract

A.J. Williams and M. McBrien , Interactive computer-based pedagogical tools, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), COMP-018.

A.J. Williams and V. Kulkov, ACD/ILab: Chemical property predictions over the internet using Java-enabled browsers or Windows client software., 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-049. Abstract

A.J. Williams and E. Kolovanov, ACD/ILab: Applications of physical property prediction software to the screening of combinatorial libraries (LogP, pKa, LogD and associated properties), 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-034. Abstract

A.J. Williams, S. Bakulin, V. Shilay and D. Mityushev, NMR prediction software and tubeless NMR – an analytical tool for screening of combinatorial libraries, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-033.  Abstract

A.J Williams, Dmitry Mityushev, Vladimir Shilay and Mikhail Kvasha, An Integrated Software System for Processing, Prediction and Spectral Management for NMR, MS, IR and UV-Vis, November 14-19, 1999. Eastern Analytical Symposium, Somerset, New Jersey

A.J Williams, Mikhail E. Elyashberg, Kirill A. Blinov and E.R. Martirosian, WISE – Wonderfully Innovative Structure Elucidation, Eastern Analytical Symposium, Somerset, New Jersey, November 14-19, 1999.

V.E. Kulkov and A.J. Williams, A Corporate Solution for Structure Based Chromatography and Spectroscopy Management, International Chemistry Information Conference-1999, Annecy, France, October 25-28, 1999.

A.J. Williams, A Chromatography Data System with Integrated Molecular Structure Management, Rochester, Northeast Regional Chromatography Discussion Group Presentation, October 19th, 1999.

A.J. Williams, The Advanced Chemistry Development Toolset and the Interactive Laboratory, ACD/I-Lab, CambridgeSoft Catalyst, October 1999

A.J. Williams, S. Golotvin and S. Bakulin , NMR Prediction Software and Tubeless NMR – an Analytical Tool for Screening of Combinatorial Libraries, SMASH’99, Chicago, USA, August 15 – 18, 1999.

A.J. Williams, K.A. Blinov, M.E. Elyashberg and E. Martirosian, Automated Structure Elucidation from 1D C-13 Spectral Data, SMASH’99, Chicago, USA, August 15 – 18, 1999.

A.J Williams and V. Kulkov, Integrating Analytical Spectroscopy to LIMS Systems, LIMS’99, Basel, Switzerland, June 23-25, 1999.

A.J. Williams and V. Kulkov, The Integration of Automation and Data Management Within an R& D Environment, LIMS’99, Basel, Switzerland, June 23-25, 1999.

A.J Williams and V. Kulkov, The Integration of LIMS functionalities, LIMS’99, Basel, Switzerland, June 23-25, 1999.

M. McBrien and A.J. Williams, Automated Structure Elucidation from 1D C-13 Spectral Data, Fifth International Conference on Chemical structures, Noordwijkerhout, The Netherlands, June 1999.

A.J Williams, An Integrated Software System for Spectral Management and Automated Structure Elucidation, 7th Brazilian NMR meeting, Angra dos Reis, Brazil, April 1999.

E. Kolovanov and A.J Williams, An Integrated Suite of Physical Property Prediction Software for Boiling Point, Vapor Pressure, Flash Point, LogP, pKa, LogD and related properties, ACS meeting, Anaheim, Californi, March 1999.

A.J Williams, NMR Desktop Software… from Processing and Prediction to Management and Structure Elucidation…What’s Missing? ENC meeting, Orlando Florida, AMMRL Session, March 1999.

A.J Williams, Applications of prediction and spectral management tools for nuclear magnetic resonance from a combinatorial plate, Pittcon’99, Orlando, Florida, March 10th 1999.

A.J. Williams, SEACATS – Structure Elucidation And Combinatorial And Two-dimensional Software, Pittcon’99, Orlando, Florida, March 10th 1999

2000

A.J Williams, E. Kolovanov and M. McBrien,  A Chromatography Data System with Integrated Molecular Structure Management, 39th Eastern Analytical Symposium & Exposition (EAS), Atlantic City, NJ, USA, October 29 – November 3, 2000.

A.J Williams, E. Kolovanov and M. McBrien,A Comprehensive Method Development and Management System Incorporating Chemical Structures, 39th Eastern Analytical Symposium & Exposition (EAS), Atlantic City, NJ, USA, October 29 – November 3, 2000.

A.J Williams, E. Kolovanov and M. McBrien, A Molecular Structure Based System for LC Simulation, 39th Eastern Analytical Symposium & Exposition (EAS), Atlantic City, NJ, USA. October 29 – November 3, 2000.

A.J Williams, S. Golotvin, V. Lashin and S. Bakulin, High Throughput Screening Software Tools for Analytical Spectroscopy, 39th Eastern Analytical Symposium & Exposition (EAS), Atlantic City, NJ, USA. October 29 – November 3, 2000.

A.J Williams, An Integrated Spectroscopy Software System: Processing, Prediction, Databases, Spectral Management and Automated Structure Elucidation, 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J Williams, Automated Structure Elucidation Software: “Can We Get There From Here?” 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J. Williams, Chemical Structure Integration Tools and Spectral Databasing for Mass Spectrometry, 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J Williams, Chromatography, Spectroscopy and Finally… Analytical Curve Management, 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J Williams, Solutions for Integrated Structure Handling for Vibrational and Electronic Spectroscopy, 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J Williams, Systematic Naming and Quality, 1st ACD European Users Meeting, France. October 11 – 12, 2000.

A.J Williams, The Advanced Chemistry Development Toolset and the Interactive Laboratory, ACD/I-Lab, ChemNews.com, 1999

M. McBrien, E. Kolovanov and A.J Williams, A Molecular Structure Based Software System for LC Simulation, Princeton, NJ, USA, Chemical and Pharmaceutical Structure Analysis – 2000 “Techniques and Trends for High Throughput Analysis”, September 26 – 28, 2000.

A.J Williams, Analytical Data Management, Princeton, NJ, USA, Chemical and Pharmaceutical Structure Analysis – 2000 “Techniques and Trends for High Throughput Analysis”, September 26 – 28, 2000.

A.J Williams, Spectroscopy Management and Prediction Tools for the Screening of Combinatorial Library Analytical Data, Princeton, NJ, USA, Chemical and Pharmaceutical Structure Analysis – 2000 “Techniques and Trends for High Throughput Analysis”, September 26 – 28, 2000.

A.J Williams, Chemical Structure Integration Tools for Metabolite Identification and Spectral Databasing, The Micromass Users Meeting, New Jersey, USA, September, 2000.

A.J Williams, A PC-Based Desktop Software Suite for MS Processing and Databasing with Integrated Chemical Structures, Barcelona, Spain, 15th International Mass Spectrometry Conference, August 27 – September 1st, 2000.

A.J. Williams and V. Lashin, An Integrated Software System for Spectral Management for NMR, MS, IR and UV-Vis and Chemical Structures, Barcelona, Spain, 15th International Mass Spectrometry Conference, August 27 – September 1st, 2000.

M. McBrien, A.J Williams, E. Kolovanov  and V. Tashlitsky, A Chromatography Data System with Integrated Molecular Structure Management, 24th International Symposium on High Performance Liquid Phase Separations and Related Techniques “HPLC – 2000”, Seattle, Washington, USA, June 24-30, 2000.

A.J Williams, Truly Integrated Chemistry Software – Easier Done than Said. Washington, DC USA, 1st Annual Forensic Sciences & Crime Scene Technology Conference and Exposition, May 9 – 12, 2000.

A.J Williams, Automated Structure Verification for High-Throughput NMR Datasets, NMR in the Drug Discovery Pipeline, London, UK, May 2000.

M. McBrien, A.J Williams, E. Kolovanov, The Value of Chemical Structures in Chromatography Software, 13th International Millennium Users Forum, Montreux, Switzerland, April 11-14, 2000.

A.J. Williams, S. Golotvin and S. Bakulin, NMR Prediction Software and Tubeless NMR – an Analytical Tool for Screening of Combinatorial Libraries, ENC 2000, Monterey, Californi, April 2000.

A.J. Williams, M.E. Elyashberg, K.A. Blinov and E. Martirosian, Recent Developments in Chemical Shift Prediction and Automated Elucidation, ENC 2000, Monterey, Californi, April 2000.

M. McBrien, A.J Williams, and E. Kolovanov, A Chromatography Data System with Integrated Molecular Structure Management, New Orleans, Louisiana, 50th Pittsburgh Conference “Science for the 21st Century”, March 12 – 17, 2000.

A.J. Williams, D. Mityushev, V. Shilay, M. Kvasha, An Integrated Software System for Spectral Management for NMR, MS, IR and UV-Vis and Chemical Structures, New Orleans, Louisiana, 50th Pittsburgh Conference “Science for the 21st Century”, March 12 – 17, 2000.

2001

G.E. Martin and A.J. Williams, Automated Structure Elucidation of Cryptolepine Derivatives, invited presentation, ACD User’s Meeting, Orlando, Florida, March 11, 2001.

A.J. Williams, S. Molodtsov, K. Blinov, E. Martirosian, M. Elyashber, G.E. Martin, and C.E. Hadden, Automated Structure Elucidation of Cryptolepine Derivatives, poster presentation, 42nd Experimental NMR Conference, Orlando, FL, March 11-16, poster W&Th P221.

A.J. Williams and A. Yerin, Completing the cycle of relating systematic names and chemical structures.   222nd ACS National Meeting, Chicago, IL, United States, August 26-30, 2001, CINF-003. Abstract

A.J. Williams, ACD/Labs Enterprise Solutions, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

A.J. Williams, ACD/UV-IR Manager and ACD/Curve Manager, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

A.J. Williams and G.E. Martin, Adventures in the Land of Cryptolepines, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

A.J. Williams, Applications of ACD/MS Software to Detection and Identification of Metabolites, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

A.J. Williams, Integrating ACD/Labs Tools to Third Parties, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

A.J. Williams, Recent Advances in ACD/NMR Software Solutions, ACD/Labs European Users’ Meeting, Obernai, France, Nov. 7-8, 2001.

M. McBrien and A.J. Williams, Chemical Structure Based Software Tools for Metabolite Identification, Chemical and Pharmaceutical Structure Analysis, Princeton, NJ, Oct. 9-11, 2001

D.E. Carlson, A.J. Williams, S. Golotvin, S. Bakulin, E. Vodopianov, Automated Screening of Combinatorial Libraries Using NMR Prediction Software, 40th Eastern Analytical Symposium (EAS), Atlantic City, NJ, Sept. 30 – October 4 2001

M.McBrien, A.J Williams and E. Kolovanov, Application of physicochemical property prediction to HPLC method development, ACS Fall, Chicago, IL, USA, Aug. 27 – 29, 2001.

M.McBrien, A.J Williams and E. Kolovanov, Web-based and network distribution of chromatographic methods, ACS Fall, Chicago, IL, USA, Aug. 27 – 29, 2001.

A.J. Williams, Completing the Cycle of Relating Systematic Names and Chemical Structures, ACS Fall, Chicago, IL, USA, Aug. 27 – 29, 2001.

A.J. Williams, S. Molodtsov, K. Blinov and E. Martirosian, M.E. Elyashberg, G.E. Martin and C. Hadden , Automated Structure Elucidation of Cryptolepine Derivatives, 15th International Meeting on NMR Spectroscopy, Durham, UK. July 8 – 12, 2001.

A.J. Williams, Structured Spectral Management – From Data to Knowledge, ACD/Labs, NuGenesis and Micromass Seminar Series: A Novel, Integrated Data Management System for Advancing Drug Discovery and Development, June 11, Cambridge, MA; June 12, Princeton, NJ; June 13, 2001, RTP, NC.

A.J. Williams, V. Lashin, I. Troitsky, W. Windig, W. Smith, M. Goodberlet, W. Nichols, Compare LCMS – Extracting Component Differences in Similar LC/MS Data Sets, ASMS ACD/Labs Users Meeting, Chicago, IL, USA. May 27 – 31, 2001.

A.J. Williams, An Overview of ACD/MS Manager: What’s New in Version 5, ASMS ACD/Labs Users Meeting, Chicago, IL, USA. May 27 – 31, 2001.

A.J. Williams, CODA and Compare LCMS, ASMS ACD/Labs Users Meeting, Chicago, IL, USA. May 27 – 31, 2001.

A.J. Williams, Linking External Applications to ACD/MS Manager, ASMS ACD/Labs Users Meeting, Chicago, IL, USA. May 27 – 31, 2001.

A.J. Williams, V. Lashin, I. Troitskiy, M. Hachey, From Spectrum to Structure: Software Strategies for Identifying Metabolites by Mass Spectrometry, CSC Conference & Exhibition, Montreal, Canada. May 26 – 30, 2001.

A.J. Williams, Integrating Structures to LC/MS Processing, Prediction, and Databasing, 18th Triangle Chromatography Symposium, Research Triangle Park, NC. May 17, 2001.

A.J. Williams, Integrated Analytical Spectroscopy Management, RTP ACD/Labs Users’ Meeting, USA. May 15, 2001.

A.J. Williams, Systematic Naming and Quality, RTP ACD/Labs Users’ Meeting, USA. May 15, 2001.

A.J. Williams, S. Golotvin and E. Vodopianov, J-Coupler – A Tool for Automated First Order Multiplet Analysis, 42nd ENC, Orlando, Florida, USA,. March 11 – 16, 2001.

A.J. Williams, S. Golotvin, E. Vodopianov and J. Shockcor, The ABC of Metabonomics – Automated Baseline Correction, 42nd ENC, Orlando, Florida, USA,. March 11 – 16, 2001.

A.J Williams and S. Golotvin, The Application of NMR Prediction Algorithms to Developing Screening Sets for SAR by NMR, 42nd ENC, Orlando, Florida, USA,. March 11 – 16, 2001.

G.E. Martin and A.J. Williams, Automated Structure Elucidation of Cryptolepine Derivatives, 42nd ENC, Orlando, Florida, USA,. March 11 – 16, 2001.

A.J. Williams, Creating SAR screening libraries using predictive tools, USA, 42nd ENC, Orlando, Florida. March 11 – 16, 2001.

A.J. Williams, A. Bogomolov and Y. Zhukov, Advances in Automated Structure Verification Using Infra-Red Spectroscopy, Pittcon 2001, New Orleans, LA, USA, March 5 – 8, 2001.

M.S. Lee, A.J. Williams and V. Lashin, Analysis of Combinatorial MS Data Using Automated Molecular Fragmentation Assignment, Pittcon 2001, New Orleans, LA, USA, March 5 – 8, 2001.

M.S. Lee, A.J. Williams and V. Lashin, ASAP-MS – An Automated Software-Structure Analysis Program for Mass Spectrometry, Pittcon 2001, New Orleans, LA, USA, March 5 – 8, 2001.

A.J. Williams, K.A. Blinov, E. Martirosian and M.E. Elyashberg , Automated Structure Elucidation Using a Combination of NMR, MS and IR Spectroscopy Data, Pittcon 2001, New Orleans, LA, USA, March 5 – 8, 2001.

A.J. Williams, Speeding up the Discovery Process Applications of Prediction Software, University of North Carolina, Wilmington, NC

A.J. Williams, V. Lashin, M.P. Balogh and K. Yu, Applications of Structure-Based MS Spectrometry Analysis and Data Management to the Identification of Isoflavonoids from Trifolium pratense (Red Clover), Sanibel Island, Florida, USA, 13th Sanibel Conference on Mass Spectrometry “Informatics and Mass Spectrometry”, January 19 – 22, 2001.

A.J.Williams and V. Lashin and M.S.Lee, Applying a Desktop MS Software Toolkit to Drug Metabolism Problems, Sanibel Island, Florida, USA, 13th Sanibel Conference on Mass Spectrometry “Informatics and Mass Spectrometry”, January 19 – 22, 2001.

2002

G. E. Martin, C. E. Hadden, B. D. Kaluzny, D. J.  Russell, B. A.  Stiemsma, T. J.  Thamann, R. C. Crouch, K. Blinov, M. Elyashberg, E. R. Martirosian, S. G. Molodtsov, and A. J. Williams, Identification of Degradants of a Complex Alkaloid Using Cryoprobes and CASE Programs, Experimental NMR Conference, Pacific Grove, CA, April, 2002, poster W/Th P096.

M Elyashberg, K Blinov, ER Martirosian, SG Molodtsov, A.J Williams and GE Martin, “Automated Natural Product Structure Elucidation – the Benefits of a Symbiotic Relationship between the Spectroscopist and the Expert System,” invited presentation, Drug Analysis Symposium 2002, Bruges, Belgium, April, 2002.

A.J. Williams and S.G. Golotvin, NMR prediction software and applications to the screening of combinatorial libraries, 224th ACS National Meeting, Boston, MA, United States, August 18-22, 2002, CINF-084.

A.J. Williams, Homogenizing analytical data from multiple vendors into a unified workspace.  224th ACS National Meeting, Boston, MA, United States, August 18-22, 2002, CINF-105. Abstract

A.J. Williams, B. Ramsey, A. Erin and R. Martin, Teaching and learning of structural organic chemistry with nomenclature/structure software. 224th ACS National Meeting, Boston, MA, United States, August 18-22, 2002, CINF-102. Abstract

A.J. Williams, B. Ramsey and A.Yerin, Those “dash-ed” wedges: The use of nomenclature/structure software in the teaching/learning of structural organic chemistry.      223rd ACS National Meeting, Orlando, FL, United States, April 7-11, 2002, CHED-065

A.J. Williams, V. Lashin and M. Bayliss, Enabling Benchtop Chemists to Analyze MS Data: Delivery of Complex Chemometric Algorithms, Auto-fragmentation and Assignment to the Desktop, SERMACS, Charleston, SC, Nov. 13-16, 2002.

A.J Williams, V. Tkachenko, A. Surnin, A. Pastutsan and D. Mityushev, Extracting Knowledge and Delivering Data: From the Analytical Laboratory to the Chemists Desktop Using Web-enabled Technologies. SERMACS, Charleston, SC, Nov. 13-16, 2002.

A.J Williams, A. Pastutsan and A. Surnin, Integrated Data Processing and Management for Spectroscopic, Chromatographic and Analytical Curves. SERMACS, Charleston, SC, Nov. 13-16, 2002.

M. Hachey, M. Kvasha, A.J. Williams, A. Yerin, A Response to the Article Using Neural Networks for 13C Chemical Shift Prediction – Comparison with Traditional Methods, J. Magnetic Resonance, November 2002

A.J. Williams, S. Golotvin and E. Vodopianov, Further Adventures in the FULLY Automated First Order Multiplet Analysis, Oct. 24-27, 32nd SEMRC, Research Triangle Park, NC

A.J. Williams, S. Golotvin and E. Vodopianov, The Application of NMR Prediction Algorithms to Developing Screening Sets for SAR by NMR, Oct. 24-27, 32nd SEMRC, Research Triangle Park, NC

A.J Williams, V. Lashin, M.P. Balogh, K. Yu, Applications of Structure-Based MS Spectrometry Analysis and Data Management to the Identification of Isoflavonoids from Trifolium pratense (Red Clover), Oct. 24-27, 32nd SEMRC, Research Triangle Park, NC

A.J Williams, A. Anderson, S. Golotvin, V. Lashin and M. Bayliss, ACD/Combi XXX: Recent Advances in Structure Verification on Plates, Oct. 23-24, 2002, ACD/Labs European Users’ Meeting, Obernai, France

A.J. Williams and A. Erin, Quality First in Systematic Naming, Oct. 23-24, 2002, ACD/Labs European Users’ Meeting, Obernai, France

A.J. Williams, Recent success stories for ACD/Structure Elucidator, Oct. 23-24, 2002, ACD/Labs European Users’ Meeting, Obernai, France

A.J. Williams, D. Mityushev, M. Kvasha, S. Golotvin, A. Bogomolov, A. Aminov , Spectroscopic Validation of Structures Assisted by Prediction and Auto-assignment Algorithms, Oct. 23-24, 2002, ACD/Labs European Users’ Meeting, Obernai, France

A.J. Williams, 21CFR11 Compliance and Interpretations, Sept. 14-18, 2002, SMASH, Breckenridge, Colorado

A.J. Williams, Bigger is NOT Necessarily Better. Quality Matters, Sept. 14-18, 2002, SMASH, Breckenridge, Colorado

A.J. Williams, An Introduction to ACD/Web Librarians, Sept. 14-18, 2002, SMASH, Breckenridge, Colorado

A.J. Williams, Recent success stories for ACD/Structure Elucidator, Sept. 14-18, 2002, SMASH, Breckenridge, Colorado

A.J. Williams, New Approaches to Integrated Data Management in Chromatography and Mass Spectrometry Laboratories, May 16, 2002, 19th Triangle Chromatography Symposium, RTP, NC

A.J. Williams, Recent Advances in ACD/NMR Software Solutions, May 14, 2002, ACD/Labs’ RTP Users’ Meeting, NC

A.J. Williams, Recent Advances in MS Software Solutions, May 14, 2002, ACD/Labs’ RTP Users’ Meeting, NC

K.A. Blinov, M.E. Elyashberg, A.J. Williams, S.G. Molodtsov, E.R. Martirosian, G.E. Martin, Molecular Structure Elucidation of Natural Products by NMR Spectra Using the STRUCELUC Expert System, Apr. 21-25, 2002, Drug Analysis Symposium, Bruges, Belgium

G.E. Martin, C.E. Hadden, B.D. Kaluzny, D.J. Russell, B.A. Stiemsma, T.J. Thamann, R.C. Crouch, K.A. Blinov, M.E. Elyashberg, and A.J. Williams, Characterization of Alkaloid Degradants Using NMR Cryoprobe Technology and Structure Elucidator, Apr. 14, 2002, ENC, Pacific Grove, CA

G.E. Martin and A.J. Williams, Probes, Pulse Sequences & CASE Programs: Advances in the Characterization of Novel Structures Using NMR-based Methods, Apr. 14, 2002, ENC, Pacific Grove, CA

M. McBrien, E. Kolovanov, V. Tashlitsky and A.J. Williams, A System for Automated Method Development Utilizing Liquid Chromatographic Mass Spectral Detection, Mar. 17-22, 2002, Pittcon, New Orleans, LA

A.J. Williams, Enabling Benchtop Chemists to Analyze MS Data. Chemometric Algorithms and Auto-Fragmentation, Mar. 17-22, 2002, Pittcon, New Orleans, LA

A.J. Williams, Heteronuclear NMR Prediction Software and Reference Databases as an Aid to Structure Identification, Mar. 17-22, 2002, Pittcon, New Orleans, LA

A.J. Williams, Integrated Data Processing and Management for Spectroscopic, Chromatographic and Analytical Curves, Mar. 17-22, 2002, Pittcon, New Orleans, LA

A.J. Williams, Recent Advances in the Automated Structure Elucidation of a Series of Related Natural Products from the Cryptolepus Family, Mar. 17-22, 2002, Pittcon, New Orleans, LA

A.J. Williams, Applications of ACD/MS Software to Detection and Identification of Metabolites, Mar. 7-8, 2002, ACD/Labs North American Users’ Meeting, Princeton, NJ

A.J. Williams, Completing the Cycle of Relating Systematic Names and Chemical Structures, Mar. 7-8, 2002, ACD/Labs North American Users’ Meeting, Princeton, NJ

R. DeWitte and A.J. Williams, Enterprise Analytical Data Management, Mar. 7-8, 2002, ACD/Labs North American Users’ Meeting, Princeton, NJ

G.E. Martin and A.J. Williams, Probes, Pulse Sequences & CASE Programs: Advances in the Characterization of Novel Structures Using NMR-based Methods, Mar. 7-8, 2002, ACD/Labs North American Users’ Meeting, Princeton, NJ

A.J. Williams, M. McBrien, V. Lashin, Transforming Data into Knowledge – LC, MS, UVVis and Chemometrics, Feb. 6-8, 2002, 7th International Symposium on Hyphenated Techniques in Chromatography, Bruges, Belgium

2003

G. E. Martin and A. J. Williams, The Elucidation of a Structure after 10 Years: A Structure Elucidator Success Story, ACD/Labs User’s Meeting, Savannah, GA, March 30, 2003.

K. Blinov, M. Elyashberg, A. J. Williams, and G. E. Martin, All Good Things to Those Who Wait: The Application of Automated Structure Elucidation Tools to Solve a Structure After 10 Years of Human Effort, 44th Experimental NMR Conference, Savannah, GA, March 31-April 4, 2003, Poster MT 002.

A. J. Williams, B. Lefebvre, M. Kvasha, D. Mityushev, and G. E. Martin, 15N Chemical Shift Prediction Data Bases, Algorithms, and Applications, 44th Experimental NMR Conference, Savannah, GA, March 31-April 4, 2003, Poster WTh 438.

A. J. Williams, M. Kvasha, D. Mityushev, F-19 NMR prediction – Tools for enabling assignment of NMR spectra of fluorinated compounds.  226th ACS National Meeting, New York, NY, United States, September 7-11, 2003

A.J. Williams and V.Tkachenko, Mobile chemistry: Structure databases in your palm and your pocket.  226th ACS National Meeting, New York, NY, United States, September 7-11, 2003, CINF-025. Abstract

A.J. Williams, S. MacDonald and R. Martin, Software tools for enhancing the educational experience. 226th ACS National Meeting, New York, NY, United States, September 7-11, 2003, CHED-338.

A.J. Williams, S. MacDonald and R. Martin, Teaching nomenclature through a software experience. 226th ACS National Meeting, New York, NY, United States, September 7-11, 2003  (2003), CHED-311

A.J. Williams, S. MacDonald and R. Martin, Meeting the diverse analytical data management needs of the food chemist.. 226th ACS National Meeting, New York, NY, United States, September 7-11, 2003, AGFD-187

B. Lefebvre, A.J. Williams and S. Golotvin, ACD/Combi NMR: 1H and 13C Automated Verification, Oct. 2nd, 2003, Princeton, NJ, USA, ACD/Labs NMR Seminar

B. Lefebvre, A.J. Williams, K.A. Blinov and A. Moser, ACD/Structure Elucidator: Metrics and Measures of Success, Oct. 2nd, 2003, Princeton, NJ, USA, ACD/Labs NMR Seminar

B. Lefebvre, A.J. Williams, D. Mityushev, M. Kvasha and S. Golotvin , An Overview of What’s New for 1D NMR Processing, Databasing, and Prediction, Oct. 2nd, 2003, Princeton, NJ, USA, ACD/Labs NMR Seminar

V. Dillman, A.J. Williams and G. Desmarquets, Chemistry in Your Palm or Your Pocket, Oct. 2nd, 2003, Princeton, NJ, USA, ACD/Labs NMR Seminar

R. Labinas, G. Desmarquets, G. Rheinwald and A.J. Williams, The Key Role of Content Databases, Oct. 2nd, 2003, Princeton, NJ, USA, ACD/Labs NMR Seminar

R. Martin and A.J. Williams, Mobile Chemistry: Chemistry Applications in Your Palm and Your Pocket, Sept. 23-24, 2003, Obernai, France, ACD/Labs European Users’ Meeting

B. Lefebvre and A.J. Williams, 13C NMR Chemical Shift Prediction: A Comparison of Methods and a Case Study Analysis of TAXOL, Sept. 14-17, 2003, SMASH, Verona, Italy

S. Golotvin, M. Kvasha, N. Larin, E. Vodopianov, B. Lefebvre and A.J. Williams, Spectroscopic Validation of Structures Assisted by Prediction and auto-assignment Algorithms – Verification Analysis of High-Resolution 1H and 13C NMR spectra,  Sept. 14-17, 2003, SMASH, Verona, Italy

D. Mityushev, M. Kvasha, B. Lefebvre, A.J. Williams and G.E. Martin, 15N Chemical Shift Prediction Databases, Algorithms, and Applications, Sept. 14-17, 2003, SMASH, Verona, Italy

K.A. Blinov, M.E. Elyashberg, A.J. Williams, G.E. Martin, C. Hadden and D. Russell, All Good Things to Those Who Wait the Application of Automated Structure ElucidationTools to Solve a Structure after 10 Years of Effort, Sept. 14-17, 2003, SMASH, Verona, Italy

M. Bayliss, V. Lashin, A.J. Williams, K. Owens, Advances in the extraction of spectra and the elucidation of MS and MS/MS data to help in the characterization of structure in metabolic and impurity studies, Aug. 31 – Sept. 5, 2003, IMSC, Edinburgh, Scotland

A.J. Williams, G.E. Martin, K.A. Blinov and M.E. Elyashberg, All Good Things to Those Who Wait: Solving a Structure Computationally After 10 Years of Human Effort,  Jul. 16-18, 2003, The 44th Annual Meeting of the American Society of Pharmacognosy, Chapel Hill, NC

S. Golotvin, M. Kvasha, N. Larin, E. Vodopianov, B. Lefebvre, A.J. Williams, Spectroscopic Validation of Structures Assisted by Prediction and auto-assignment Algorithms – Verification Analysis of High-Resolution 1H and 13C NMR spectra, Mar. 31 – Apr. 4, 2003, ENC, Savannah, GA

D. Mityushev, M. Kvasha, B. Lefebvre, A.J. Williams and G.E. Martin, 15N Chemical Shift Prediction Databases, Algorithms, and Applications, Mar. 31 – Apr. 4, 2003, ENC, Savannah, GA

K.A. Blinov, M.E. Elyashberg, A.J. Williams, G.E. Martin, C. Hadden and D. Russell, All Good Things to Those Who Wait the Application of Automated Structure ElucidationTools to Solve a Structure after 10 Years of Effort, Mar. 31 – Apr. 4, 2003, ENC, Savannah, GA

G.E. Martin, C.E. Hadden, D.J. Russell, K. Blinov, M. Elyashberg, and A.J. Williams, Dusting off the Data: Solving a Challenging Structural Problem a Decade Later, Mar. 30, 2003, ACD/Labs ENC Seminar, Savannah, GA

A.J. Simpson, M. Simpson, B. Lefebvre, A. Moser, A.J. Williams, S. Golotvin, M. Kvasha, W.L Kingery and B. Kelleher, Identifying Residues in Natural Organic Matter through Spectral Prediction and Pattern Matching of 2-D datasets, Mar. 30, 2003, ACD/Labs ENC Seminar, Savannah, GA

M.R. Hachey, A.Y. Bogomolov, and A.J. Williams, Bringing Thermal Analysis Into the Fold, Mar. 9-14, 2003, Pittcon, Orlando, FL

A.J. Bogomolov, M.R. Hachey, E. Karpushkin, A.J. Williams, Progress in Making Structurally Aware Software across the Electromagnetic Spectrum with a Focus on IR, Mar. 9-14, 2003, Pittcon, Orlando, FL

2004

G. E. Martin, D. J. Russell, K. A. Blinov, and A. J. Williams, Applications and Advances with Cryoprobes and Computer Assisted Structure Elucidation, ANZMAG Meeting, Australia, February 16, 2004.

M. Boruta, M. Hachey, A. Bogomolov, E. Karpushkin and A.J. Williams, IR Verification and Interpretation, Oct.19-21, 2004, ACD/Labs 5th Annual European Users’ Meeting 2004 (EUM)

M. Boruta, M. Hachey, A. Bogomolov, E. Karpushkin and A.J. Williams, Computer Assisted Structure Verification and Interpretation of Infrared and Raman Spectra, Oct. 3-7, 2004, FACSS, Portland, OR, USA

M. Boruta, M. Hachey and A.J. Williams, Infrared and Raman Spectroscopy – How to Capture and Retain the Knowledge We Acquire, Oct. 3-7, 2004, FACSS, Portland, OR, USA

M. Kvasha, D. Mityushev, B. Lefebvre, A. Moser and A.J. Williams, Utilizing the Power of 31P NMR Prediction Software for Structural Validation and Data Storage, Sept. 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO

A.J. Williams and A. Anderson, ACD/Labs Workflow Management, Automation and Intranet Tools, Sept. 12, 2004, SMASH 2004 Seminar, Beaver Run Resort, Breckenridge, CO

A. Moser, A.J. Williams, A. Yerin, A Systematic Nomenclature Software Suite to Support the Naming of Phosphorus-based Compounds, Jul. 4-9, 2004, ICPC 2004 (16th International Conference on Phosphorus Chemistry), Birmingham, UK

M. Kvasha, D. Mityushev, B. Lefebvre, A. Moser and A.J. Williams, Utilizing the Power of 31P NMR Prediction Software for Structural Validation and Data Storage, Jul. 4-9, 2004, ICPC 2004 (16th International Conference on Phosphorus Chemistry), Birmingham, UK

A.J. Williams, Automation Server and Web Librarian, Jun. 3, 2004, ACD/Labs RTP Seminar, Cary, NC, USA

G.E. Martin and A.J. Williams, Avoiding Fortuitous Serendipity – Using 15N NMR Prediction as a tool for 1H-15N Heteronucleus Shift Correlation Experiments, Apr. 18, 2004, ACD/Labs ENC 2004 Seminar, Pacific Grove, CA, USA

B. Lefebvre, A.J. Williams and S. Golotvin, Quanalyst: Visualizing Relationships between Spectral Properties in NMR Data Series, Mar. 1-2, 2004, 1st International Meeting on NMR and Quantitative Analysis, Stockholm, Sweden

A. Bogomolov, M. Hachey and A.J Williams, Software for Interactive Curve Resolution using SIMPLISMA, Feb. 16-20, 2004, WSC-3, Pushkinskie Gory, Russia

2005

A.J. Williams, Extracting knowledge and delivering data: From the analytical laboratory to the chemist’s desktop using web-enabled technologies. 229th ACS National Meeting, San Diego, CA, United States, March 13-17, 2005, CINF-016. Abstract

A.J. Williams, Battling the data avalanche: A chemical data management solution for the start-up company. 229th ACS National Meeting, San Diego, CA, United States, March 13-17, 2005, CINF-016. Abstract

K. A. Blinov, N. I. Larin, A. J. Williams, K. A. Mills, and G. E. Martin, Unsymmetrical Covariance Processing of COSY or TOCSY and HSQC NMR Data to Obtain the Equivalent of HSQC-COSY and HSQC-TOCSY Spectra, SMASH, 2005, Verona, Italy, September 25, 2005.

G.E. Martin and A.J. Williams, Acquiring 1H-15N Heteronuclear Shift Correlation Data, Oct. 18-20, 2005, EUM 2005, Obernai, France

G.E. Martin, D. Erdman, K. Blinov, A. Moser and A.J. Williams, Adventures with Structure Elucidator, Oct. 18-20, 2005, EUM 2005, Obernai, France

G.E. Martin, K.A. Blinov, N. Larin, M. Kvasha, A. Moser, A.J. Williams, M. Zell and K. Mills, Indirect Covariance NMR Spectroscopy, Oct. 18-20, 2005, EUM 2005, Obernai, France

M. O’Neil-Johnson, S. Tennant, A.J. Williams and R. Sasaki, When Should Computer-Assisted Structure Elucidation be Considered? Sept. 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy

M. O’Neil-Johnson, S. Tennant, A.J. Williams and R. Sasaki, When Should Computer-Assisted Structure Elucidation be Considered? Jul. 23 – 27, 2005, 46th Annual Meeting of the American Society of Pharmacognosy, Oregon State University, Corvallis, Oregon, USA

M. Kvasha, D. Mityushev, B. Lefebvre, A. Moser and A.J. Williams, Utilizing the Power of 31P NMR Prediction Software for Structural Validation and Data Storage, Apr. 10-15, 2005, ENC 2005 Seminar, Providence, RI, USA

M. Boruta, M. Hachey and A.J. Williams, Spectrum-Structure Correlation in Infrared and Raman Spectroscopy, a Corporate Resource, Feb. 28 – Mar. 4, 2005, Pittcon 2005, Orlando, FL, USA

2006

A.J. Williams, Iterative Steps Toward Automated Structural Analysis: Progress to Data and the Hurdles to Success, October 17 – 19, 2006, 7th Annual European Users’ Meeting, Obernai, France

S.S. Golotvin, E. Vodopianov, R. Pol, B.A. Lefebvre, A.J. Williams, and T.D. Spitzer, Automated Evaluation of a Chemical Structure with Only 1D 1H and 2D 1H-13C HSQC, September 10-13, 2006, ACD/Labs SMASH 2006 Seminar, Burlington, VT

Y.D. Smurnyy, K.A. Blinov, B.A. Lefebvre and A.J. Williams, The Effect of Structure Description Schemes on Chemical Shift Prediction by Incremental and Neural Network Approaches,  September 10-13, 2006, ACD/Labs SMASH 2006 Seminar, Burlington, VT

S.S. Golotvin, E. Vodopianov, R. Pol, B.A. Lefebvre, A.J. Williams and T.D. Spitzer, Automated Evaluation of a Chemical Structure with only 1D 1H and 2D 1H-13C HSQC, April 27, 2006, ACD/Labs ENC 2006, Pacific Grove, CA, USA

Y.D. Smurnyy, K.A. Blinov, B.A. Lefebvre and A.J. Williams, The Effect of Structure Description Schemes on Chemical Shift Prediction by Incremental and Neural Network Approaches, April 27, 2006, ACD/Labs ENC 2006, Pacific Grove, CA, USA

M. O’Neil-Johnson, S. Tennant, A.J. Williams and R. Sasaki, When Should Computer-Assisted Structure Elucidation be Considered? April 23, 2006, ACD/Labs ENC 2006 Academia Seminar, Pacific Grove, CA, USA

G.E. Martin, M. Zell, K.A. Mills, K.A. Blinov, N.I. Larin, M.P. Kvasha and A.J. Williams, Indirect Covariance NMR Spectroscopy, January 19, 2006, ACD/Labs NJ NMR Meeting, New Brunswick, NJ

2007

G. E. Martin, K. A. Blinov and A. J. Williams, Unsymmetrical Indirect Covariance NMR, Experimental NMR Conference, Daytona, FL, April 23, 2007.

G. E. Martin, B. D. Hilton, P. A. Irish, K. A. Blinov and A. J. Williams, NMR Outside of the Box: Unsymmetrical Indirect Covariance NMR Methods, 48th Annual Meeting of the American Society of Pharmacognosy, Portland, Maine, July 14-18, 2007, paper O16.

G. E. Martin, B. D. Hilton, P. A. Irish, K. A. Blinov and A. J. Williams, NMR Outside of the Box:  Applications of Indirect and Unsymmetrical Indirect Covariance NMR Processing Methods, NJ NMR Discussion Group, Iselin, NJ, September 20, 2007.

G.M. Rishton, K. LaBonte, A.J. Williams, K. Kassam, Karim, E. Kolovanov, Computational approaches to the prediction of blood-brain barrier permeability: Comparative analysis of CNS drugs vs. the secretase inhibitors for Alzheimer’s disease. 233rd ACS National Meeting, Chicago, IL, United States, March 25-29, (2007)

R.R. Sasaki, S.S. Golotvin, B.A. Lefebvre, A.J. Williams, R.D. Rutkowske and T.D. Spitzer, Validating Automated Structure Confirmation in a Blind Study, September 16, 2007, ACD/Labs SMASH 2007 Seminar, Chamonix Mont-Blanc, France

B.A. Lefebvre, Y.D. Smurnyy, K.A. Blinov, M.E. Elyashberg and A.J. Williams, NMR Chemical Shift Prediction by Atomic Increment Based Algorithms, September 16, 2007, ACD/Labs SMASH 2007 Seminar, Chamonix Mont-Blanc, France

B.A. Lefebvre, Y.D. Smurnyy, K.A. Blinov, M.E. Elyashberg and A.J. Williams, NMR Chemical Shift Prediction by Atomic Increment Based Algorithms, April 22, 2007, ACD/Labs ENC 2007 Seminar, Daytona Beach, FL

R.R. Sasaki, S.S. Golotvin, B.A. Lefebvre, and A.J. Williams, Validating Automated Structure Confirmation in a Blind Study, April 22, 2007, ACD/Labs ENC 2007 Seminar, Daytona Beach, FL

G.E. Martin, K.A. Blinov, and A.J. Williams, NMR Outside of the Box: Unsymmetrical Indirect Covariance, April 22, 2007, ACD/Labs ENC 2007 Seminar, Daytona Beach, FL

2008
A.J. Williams, Crowdsourcing, Collaborations And Text Mining In A World Of Open Chemistry, Drexel University, November 2008 LINK

B. D. Hilton, G. E. Martin, K. A. Blinov, and A. J. Williams, Covariance NMR Processing: Fundamentals, Applications, and Challenges, SMASH NMR Meeting, Santa Fe, NM, September, 2008.

G. E. Martin, B. D. Hilton, K. A. Blinov, and A. J. Williams, Covariance NMR Processing: Fundamentals, Applications, and Challenges, Eastern Analytical Symposium, New Brunswick, NJ, November 2008.

P.A. Johnson, J. Law, Z. Zsoldos, A. Simon and A.J. Williams,  A new, automated retrosynthetic search engine: ARChem.  236th ACS National Meeting, Philadelphia, PA, United States, August 17-21 2008 Abstract

K.A. Blinov, Y. Smurnyy, T. Churanova, and M. Elyashberg, B.E. Lefebvre and A.J. Williams, An Efficient Incremental Scheme for 15N, 19F, and 31P Chemical Shift Prediction, March 9–14, 2008, ENC 2008, Pacific Grove, CA

A.J. Williams, ChemSpider: Building a structure-centric community for chemists.  Invited Presentation. 235th ACS National Meeting, New Orleans, LA, United States, April 6-10, 2008  (2008) Abstract

A.J. Williams, Can a free access structure-centric community for chemists benefit drug discovery? 236th ACS National Meeting, Philadelphia, PA, United States, August 17-21, 2008 Abstract PDF

A.J. Williams, Using text-mining and crowdsourced curation to build a structure centric community for chemists. Invited Presentation. 236th ACS National Meeting, Philadelphia, PA, United States, August 17-21, 2008 Abstract

B. D. Hilton, G. E. Martin, K. A. Blinov, and A. J. Williams, Covariance NMR Processing: Fundamentals, Applications, and Challenges, Eastern Analytical Symposium. NJ, November, 2008.

2009

A.J. Williams, Crowdsourcing , Collaborations and Text Mining in a World of Open Chemistry, Conference on Semantics in Healthcare and Life Sciences, Cambridge, MA, United States, February 25-27 (2009)

A.J. Williams, Cleaning up chemistry for the pharma industry: delivering a flexible platform for interrogating the FDA DailyMed website. 237th ACS National Meeting, Salt Lake City, UT, United States, March 22-26, 2009 (2009) Abstract PDF

A.J. Williams, Going a Mile InChI by InChI – Enabling Online Chemistry at ChemSpider, 237th ACS National Meeting, Salt Lake City, UT, United States, March 22-26, 2009 (2009) Abstract PDF

A. J. Williams, Text Mining for Chemistry and Building a Public Platform for Document Markup, 237th ACS National Meeting, Salt Lake City, UT, United States, March 22-26, 2009 (2009) Abstract PDF

A. J. Williams, Crowdsourcing , Collaborations and Text Mining in a World of Open Chemistry, Bio-IT Meeting, Boston, MA, United States, April 20-22 (2009)

A.J. Williams, ChemSpider as a Foundation for Crowdsourcing and Collaborations in Open Chemistry, Nature Publishing Group, New York, NY, United States May 7 (2009)

A.J. Williams, ChemSpider as a Foundation for Crowdsourcing and Collaborations in Open Chemistry, Triangle Chromatography Discussion Group, Raleigh, NC, United States, May 21 (2009)

A.J. Williams, SESSION CHAIR, Chemical Text Mining and Public Molecular Databases, ACS National Meeting, Washington DC August 2009

A. J. Williams, ChemSpider: Building a Knowledge-Based Community for Chemists Using Social and Data Networking Technologies. 238th ACS National Meeting, Washington, DC, United States, August 16-20 (2009)

A. J. Williams, Building an integrated system for chemistry markup and online publishing integrated to online chemistry resources. 238th ACS National Meeting, Washington, DC, United States, August 16-20 (2009) Abstract PDF

A. J. Williams, Oops and Downs of Resolving InChIs For the Chemistry Community. 238th ACS National Meeting, Washington, DC, United States, August 16-20 (2009) Abstract PDF

A.J. Williams and V. Tkachenko, Enabling the World of Internet Based Chemistry Through ChemSpider, Bryn Mawr, PA, United States October 13-136 (2009)

A. J. Williams, Navigating the Complex Web of Chemistry Using ChemSpider. ACS NorthEast Regional Meeting, Hartford, CT, United States, October 7-10 (2009)

A.J. Williams, Navigating the Complex Web of Chemistry Using ChemSpider, Microsoft eScience Conference. Pittsburg, PA, United States, October 15-17 (2009)

A.J. Williams, How Internet Resources Are Providing a Collaborative Community for Chemistry, ICIC Meeting, Sitges, Spain, October 18-21 (2009)

A.J. Williams, Connecting Chemists to the Internet Through ChemSpider, RSC General Assembly, Birmingham, UK, November (2009). Invited Speaker.

A. J. Williams, Why Chemistry and the Web Will Benefit from a ChemSpider, University of Cambridge, Cambridge, UK, November (2009). Invited Speaker.

2010

A. J. Williams, Crowdsourced Chemistry – Why Online Chemistry Data Needs Your Help, ScienceOnline 2010, Research Triangle Park, North Carolina, January (2010)

A.J. Williams, ChemSpider: Collecting and Curating the World’s Chemistry with the Community, Science Commons NorthWest Symposium, Microsoft Research Center, Redmond, Washington, February (2010) Invited Speaker

A. J. Williams, ChemSpider: Connecting and Curating Chemistry via Crowdsourcing. Syngenta, Jealotts Hill, Bracknell, UK, March (2010) Invited Speaker

A. J. Williams, RSC ChemSpider – Managing and Integrating Chemistry on the Internet to Build Community for Chemists, Lawrence Berkeley National Laboratory, March (2010) Invited Speaker

A. J. Williams and V. Tkachenko, ChemSpider: How an online resource of chemical compounds, reaction syntheses, and property data can support green chemistry, ACS Meeting, San Francisco, March 2010

A.J. Williams and V. Tkachenko, Chemistry in your hand. Using mobile devices to access public chemistry compound data, American Chemical Society Meeting, Boston, August (2010) Abstract

A.J. Williams, ChemSpider – is this the future of linked chemistry on the internet? Boston area group for informatics and modeling, Boston, August (2010). Invited Speaker.

S. Ekins, A. J. Williams, Z. Zsoldos, A. Simon, O. Ravitz and V. Tkachenko, LASSO-ing potential pregnane X receptor agonists, American Chemical Society Meeting, Boston, August (2010) Link

A.J. Williams, ChemSpider – A Platform to Gather, Host and Integrate Structure Based Data Across the Web, New Horizons in Toxicity Prediction, 2nd International Lhasa Symposium (October 2010), Invited Speaker Link

A.J. Williams, ChemSpider -Connecting and Curating Online Chemistry Resources, European Bioinformatics Institute, November (2010), Invited Speaker Link

A.J. Williams, ChemSpider as a Platform for Crowd Participation in Curating Chemistry, Internation Digital Curation Conference, December (2010), Invited Speaker Link

I. Sushko, A.K. Pandey, S. Novotarskyi, R. Körner,  M. Rupp, W. Teetz, S. Brandmaier, A. Abdelaziz, V.V. Prokopenko, V.Y. Tanchuk, R. Todeschini, A. Varnek, G. Marcou, P. Ertl, V. Potemkin, M. Grishina, J. Gasteiger, I. I. Baskin, V.A. Palyulin, E.V. Radchenko, W.J. Welsh, V. Kholodovych, D. Chekmarev, A. Cherkasov, J. Aires-de-Sousa, Q.-Y. Zhang, A. Bender, F. Nigsch, L. Patiny, A.J. Williams and I.V. Tetko, Online Chemical Modeling Environment (OCHEM): Web Platform for Data Storage, Model Development and Publishing of Chemical Information. 6th German Conference on Chemoinformatics, GCC 2010, Goslar, Germany. 7-9 November 2010. Link

2011

A.J. Williams, ChemSpider: Connecting Chemistry & Mass Spectrometry on the Internet, Chemistry World Seminar, Burlington House, London, February 2011 Link

A.J. WIlliams, ChemSpider – The Vision and Challenges Associated with Building a Free Online Community Resource for Chemists, AstraZeneca, Goteborg, Sweden, February 2011 Link

A.J. Williams, V. Tkachenko and R. Kidd, Hosting a Compound Centric Community Resource for Chemistry Data, American Chemical Society Spring Meeting, CINF Session, Anaheim, March 2011 Abstract Link

A.J. Williams, How the Internet Has Weaved a Web of Interlinked Chemistry Data, American Chemical Society Spring Meeting, Anaheim, March 2011, Invited Speaker Abstract Link

A.J. Williams, ChemSpider as an environment for teaching chemistry, American Chemical Society Spring Meeting, Anaheim, March 2011,  Invited speaker Link

A.J. Williams, Sourcing High-Quality Online Data Resources for Computational Toxicology, Bio-IT World, Computational Toxicology Workshop 1, April 2011, Invited Speaker Link

J. Little, A.J. Williams and V. Tkachenko, Accurate Mass Measurements:  Identifying “Known Unknowns” using ChemSpider, American Society of Mass Spectrometry, June 2011, Poster

A.J. Williams, ChemSpider: Integrating and Curating Internet-Based Chemistry Resources to Serve Life Scientists, PharmSciFair, Prague, Czech Republic. Keynote Presentation and invited speaker, June 2011

A.J. Williams, Aligning scientific expertise and passion through a career path in the chemical sciences, ACS Fall Meeting, Colorado, August 2011,  Abstract

A.J. Williams, S. Shevelev, A.S.I.D Lang, J.C. Bradley, K. Theisen, Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devices, ACS Fall Meeting, Colorado, August 2011, Abstract

A.J. Williams and V. Tkachenko, ChemSpider: Does community engagement work to build a quality online resource for chemists? ACS Fall Meeting, Colorado, August 2011, Abstract

A.J. Williams, D. Sharpe, A. Tropsha, E. Muratov, D. Fourches, J. Mestres, R. Garcia-Serna, A. Yerin and C. Southan, Structure representations in public chemistry databases: The challenges of validating the chemical structures for 200 top-selling drugs, ACS Fall Meeting, Colorado, August 2011, Abstract

A.J. Williams, Mobile Chemistry and “Generation App”, Infonortics ICIC 2011, Barcelona, October 2011, Invited Speaker

A.J. Williams, Navigating an Internet of Chemistry via ChemSpider,   University of Arkansas Virtual Presentation, MOVIE

2012
A.J. Williams, Improving Online Chemistry One Structure at a Time, Astra-Zeneca, Loughborough, England, February 2012, LINK    Submitted Presentation

A.J. Williams, Crowdsourcing Chemistry for the Community – 5 Years of Experiences, NFAIS Conference, “Born of Disruption: An Emerging New Normal for the Information Landscape”, February 2012    LINK    Submitted Presentation

A.J. Williams, V. Tkachenko, S. Ekins and A. Fant, ChemSpider as a Chemical Term Resolver, ACS San Diego,  March 2012 LINK      Submitted Presentation

A.J. Williams, The Great Promise of Navigating the Internet Using InChIs, ACS San Diego, March 2012 Abstract LINK   Submitted Presentation

A.J. Williams, Social networking tools as public representations of a scientist, ACS San Diego, March 2012 Abstract  LINK   Submitted Presentation

A.J. Williams, Chemistry made mobile – the expanding world of chemistry in the hand, ACS San Diego, March 2012 LINK    Submitted Presentation

A.J. Williams, A. Pshenichnov, V. Tkachenko and R. Oakley, Teaching NMR Spectroscopy  Using Online Resources from the Royal Society of Chemistry, ACS San Diego, March 2012 LINK    Submitted Presentation

A. Fant, E. Muratov, D. Fourches, D. Sharpe, A.J. Williams and A. Tropsha,  On the Accuracy of Chemical Structures Found on the Internet, ACS San Diego, March 2012 LINK    Submitted Presentation

A.J. Williams and S. Ekins, Towards a Gold Standard: Improving The Quality of Public Domain Chemistry Databases, ACS San Diego, March 2012 Abstract  LINK

S. Ekins and A.J. Williams, Collaborative Computational Technologies for Biomedical Research: An Enabler of More Open Drug Discovery, ACS San Diego, March 2012 Abstract  LINK    Submitted Presentation

S. Ekins and A.J. Williams, Finding Promiscuous Old Drugs for New Uses, ACS San Diego, March 2012, Abstract LINK    Submitted Presentation

M.A. Walker, A.E. Day, A.J. Williams and L.M. Thomson, Learning about cheminformatics through an education wiki, ACS San Diego, March 2012 Abstract

V. Tkachenko, A.J. Williams, A. Day and J. Steele, ChemSpider as a knowledge base, ACS San Diego, March 2012   Abstract

V. Tkachenko and A.J. Williams, ChemSpider as a chemical term resolver, ACS San Diego, March 2012 Abstract

D. Sharpe, A.J. Williams, A. Pshenichnov, V. Tkachenko, A. Day and S. Ekins, Serving up and consuming community content for chemists using wikis, ACS Philadelphia, August 2012  Abstract  LINK   Submitted Presentation      Movie

A.J. Williams, J-C. Bradley, A. Lang and V. Tkachenko, Feeding and consuming data to support open notebook science via the ChemSpider platform, ACS Philadelphia, August 2012  Abstract  LINK  Submitted Presentation

D. Sharpe, C. Batchelor, K. Karapetyan, V. Tkachenko and A.J. Williams, ChemValidator – an online service for validating and standardizing chemical structure files, ACS Philadelphia, August 2012, Abstract  LINK    Submitted Presentation

A.J. Williams, S.Ekins, V.Tkachenko, Mining public domain data as a basis for drug repurposing, ACS Philadelphia, August 2012, LINK    Submitted Presentation

M.J. McBride, JC Bradley, W.E. Acree, A. Lang and A.J. Williams, Leveraging Open Notebook Science for solubility and melting point predictions for optimizing reactions and recrystallizations, ACS Philadelphia, August 2012, Abstract

A.J. Williams, S. Ekins and V. Tkachenko, The Possibilities and Pitfalls of Internet-Based Chemical Data, ACS Philadelphia, August 2012  Abstract  LINK     Submitted Publication

D. Sharpe, V. Tkachenko, C. Batchelor and A.J. Williams, Approaches for extraction and digital chromatography of chemical data, ACS Philadelphia, August 2012, Abstract  LINK

V.Tkachenko, A.J. Williams, Y. Borodina, F. Switzer, T. Peryea and L. Callahan, How can the International Chemical Identifier (InChI) be extended to non-trivial chemicals? ACS Philadelphia, August 2012, Abstract

A.J. Williams, ChemSpider – The Free Chemistry Database for the Community, Duke University, September 2012 LINK    Submitted Presentation

A.J. Williams, ChemSpider SyntheticPages and the benefits of publishing chemical syntheses online. University of Southampton, UK, September 2012 LINK

A.J. Williams, Co-organizer, InChI Symposium, ACS San Diego, March 2012

A.J. Williams, S. Ekins and A. Clark, Mobile Apps for Drug Discovery, ACS San Diego, March 2012 LINK   Submitted Publication

A.J. Williams, The Possibilities and Pitfalls of Internet-Based Chemical Data, Microsoft eScience Meeting, Jim Gray Award presentation, October 2012 LINK  and  MOVIE  and  Submitted Publication

A.J. Williams, Chemistry Apps in the Wild and at the Royal Society of Chemistry, Pistoia Alliance Meeting, Morristown, NJ, October 2012 LINK

A.J. WIlliams, ChemSpider – The Vision and Challenges Associated with Building a Free Online Community Resource for Chemists, Merck, NJ  October 2012    LINK    Submitted Publication

Sean Ekins, Joe Olechno and A.J. Williams, Data Quality Issues that can Impact Drug Discovery, SERMACS Meeting, Raleigh, NC, November 2012 LINK

A.J. Williams and V. Tkachenko, Connecting Chemistry Across the Internet Using ChemSpider, SERMACS Meeting, Raleigh, NC, November 2012 LINK

K. Karapetyan, C. Batchelor, V. Tkachenko and A.J. Williams, The Royal Society of Chemistry chemical validation and standardization platform, SERMACS Meeting, Raleigh, NC, November 2012

V. Tkachenko, Alexey Pshenichnov, Ken Karapetyan, Colin Batchelor, Jon Steele, David Sharpe and A.J. Williams, Creating one of the pillars of the semantic web for chemistry by curating public chemistry databases  Abstract  LINK     Submitted Publication

A.J. Williams, V. Tkachenko and A. Pshenichnov, Structure verification and elucidation using the ChemSpider database, SERMACS Meeting, Raleigh, NC, November 2012 LINK

A.J. Williams, RSC ChemSpider is the online chemistry database where community contributions counts, William Patterson University, November 2012 LINK    Submitted Presentation

A.J. Williams, ChemSpider – Traveling the Internet via Chemical Structures, Drexel University Online Cheminformatics Course, November 2012   LINK    Submitted Presentation

2013
A.J. Williams and S.Ekins, Leading Scientists into Openness, ScienceOnline2013, Raleigh, NC LINK

A.J. Williams, ChemSpider: a Chemistry Centric Hub to Navigate the Internet, The OBR Review, February 2013 LINK     Submitted Publication

J. Olechno, S. Ekins and A.J. Williams, Liquid Handling Processes Impact Computational Modeling in Drug Discovery, Pittcon, March 2013   LINK   Submitted Presentation

V. Tkachenko and A.J. Williams, How ACDLabs Software Tools are used by the Royal Society of Chemistry, ACD/Labs User Meeting, Loughborough, UK, February 2013  Link     MOVIE

A.J. Williams,  Engaging participation from the chemistry community, Board on Mathematical Sciences, National Research Council, Washington, DC, February 2013  Link

A.J. Williams,  Chemical Database Projects Delivered by RSC eScience, at the FDA Meeting regarding the “Development of a Freely Distributable Data System for the Registration of Substances”, Maryland, February 2013 Link

K. Karapetyan, V. Tkachenko, C. Batchelor, D. Sharpe and A.J. Williams, The RSC chemical validation and standardization platform, a potential path to quality-conscious databases, ACS Spring Meeting, New Orleans, April 2013  Abstract    Link      Submitted Publication

V. Tkachenko, C. Batchelor, K. Kapapetyan, D. Sharpe and A.J. Williams, ChemSpider reactions – delivering a free community resource of chemical syntheses, ACS Spring Meeting, New Orleans, April 2013  Link      Submitted Publication

C. Batchelor, K. Karapetyan, A. Pshenichnov, D. Sharpe, J. Steele, V. Tkachenko and A.J. Williams, Data Enhancing the RSC Archive, ACS Spring Meeting, New Orleans, April 2013   Abstract  Link       Submitted Publication

A. J. Williams, V. Tkachenko, A. Pshenichnov, S. Ekins, A.Day and M. Walker, Navigating scientific resources using wiki-based resources ACS Spring Meeting, New Orleans, April 2013   Abstract   Link      Submitted Publication

S. Ekins, J. Olechno and A. J. Williams, Dispensing Processes Profoundly Impact Biological Assays and Computational and Statistical Analyses, ACS Spring Meeting, New Orleans, April 2013   Abstract   Link   Submitted Publication

A. J. Williams, V.Tkachenko, A. Pshenichnov, W. Russell, J. Rumble and D. Leeming, Challenging, cajoling and rewarding the community for their contributions to online chemistry, ACS Spring Meeting, New Orleans, April 2013   Abstract   Link       Submitted Publication

A. J. Williams, V. Tkachenko, K. Karapetyan, A. Pshenichnov, D. Ivanov, C. Batchelor, J. Steele and D. Sharpe, ChemSpider: Disseminating data and enabling an abundance of chemistry platforms, ACS Spring Meeting, New Orleans, April 2013  Abstract   Link      Submitted Publication

E. L. Willighagen, C. Brenninkmeijer, C.T. Evelo, L. Harland, A. J. Gray, C. Goble, A. Waagmeester and A. J. Williams, Open PHACTS: Meaningful linking of preclinical drug discovery knowledge, ACS Spring Meeting, New Orleans, April 2013    Abstract   Link

A.J. Williams, V. Tkachenko, C. Batchelor, D. Sharpe and J. Steele, Engaging students in publishing on the internet early in their careers,  ACS Spring Meeting, New Orleans, April 2013 Link       Submitted Publication

C. Southan, A. J. Williams and S. Ekins, Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates, ACS Spring Meeting, New Orleans, April 2013  Abstract    Link       Submitted Publication

C. Batchelor, K. Karapetyan, D. Sharpe, V. Tkachenko and A.J. Williams, Carbohydrate Structure Representation and Public Chemistry Databases, ACS Spring Meeting, New Orleans, April 2013   Link      Submitted Publication

A.J. Williams, The Future of Scientific Information and Communication, Invited Presentation, Potsdam Academic Festival, Potsdam University, New York, April 2013  Link       Submitted Publication

A.J. Williams,  The expansive reach of ChemSpider as a resource for the chemistry community, University of Oregon, Eugene, April 2013    Link     Submitted Publication

A.J. Williams,  How to build an online profile as a scientist, University of Oregon, Eugene, April 2013    Link     Submitted Publication

A.J. Williams, ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment,  University of Oregon, Eugene, April 2013    Link     Submitted Publication

A.J. Williams, eScience at the Royal Society of Chemistry and our current initiatives, Cornell University, Ithaca NY. May 2013  Link      Submitted Publication

A.J. Williams, Online social networking for the chemical sciences, Cornell University, Ithaca NY. May 2013   Link     Submitted Publication

C. Batchelor, K. Karapetyan, V. Tkachenko and A.J. Williams, Validation and standardization of molecular structures in general and sugars in particular: a case study, 6th Joint Sheffield Conference on Chemoinformatics, July 2013   Link

A. Gray, C. Brenninkmeijer,  C. Evelo, C. Goble, P. Groth, S. Pettifer, R. Stevens, A.J. Williams, E. Willighagen, K. Wolstencroft, Scientific Lenses: An Approach to Dynamically Vary the Relationship between Datasets, 21st Annual International Conference on Intelligent Systems for Molecular Biology, July 2013     Link

A.J. Williams (on behalf of the Open PHACTS symposium), Practical semantics in the pharmaceutical industry – the Open PHACTS project, ACS Fall Meeting, Indianapolis, September 2013    Abstract   Link

K. Karapetyan, C.Batchelor, V.Tkachenko and A.J. Williams, An investigation of tautomerization and its impact on the content and data model for RSC ChemSpider, ACS Fall Meeting, Indianapolis, September 2013

A.J. Williams, V. Tkachenko, C. Batchelor and A. Pshenichnov, Accessing chemical health and safety data online using Royal Society of Chemistry resources, ACS Fall Meeting, Indianapolis, September 2013     Link

A.J. Williams, @ChemConnector and my personal experiences in participating in the expanding social networks for science, ACS Fall Meeting, Indianapolis, September 2013  Abstract   Link

V. Tkachenko, A. Pshenichnov, Jon Steele and A.J. Williams, The importance of standards for data exchange and interchange on the Royal Society of Chemistry eScience platforms, ACS Fall Meeting, Indianapolis, September 2013   Link

A.J. Williams,  V. Tkachenko, D. Ivanov and A. Pshenichnov, Acknowledging and rewarding participation of the community in developing online resources for chemistry, ACS Fall Meeting, Indianapolis, September 2013

V. Tkachenko, C. Batchelor, J. Steele, A. Pshenichnov, A.J. Williams, Building support for the semantic web for chemistry at the Royal Society of Chemistry, ACS Fall Meeting, Indianapolis, September 2013   Abstract   Link

A.J. Williams, D. Lowe, C. Batchelor and V. Tkachenko, ChemSpider reactions – developing the world’s largest free access online resource of chemical syntheses, ACS Fall Meeting, Indianapolis, September 2013   Abstract

A.J. Williams, V. Tkachenko, A. Pshenichnov, R. Kidd, J. Stevens, D. Ging and D. James, The national chemical database service of the United Kingdom, ACS Fall Meeting, Indianapolis, September 2013

A.J. Williams, V. Tkachenko, D. Ivanov, W. Russell, A. Clark and S. Ekins, Apps and approaches to mobilizing chemistry from the Royal Society of Chemistry, ACS Fall Meeting, Indianapolis, September 2013    Abstract   Link

A.J. Williams, G.E. Martin, V. Tkachenko and A. Pshenichnov, The importance of standards in supporting articles of the future, ACS Fall Meeting, Indianapolis, September 2013   Abstract   Link

A.J. Williams, The social profile of a chemist online – the potential profits of participation, ACS Fall Meeting, Indianapolis, September 2013   Abstract   Link

A.J. Williams, C. Batchelor, W. Brouwer and V. Tkachenko, Digitizing documents to provide a public spectroscopy database, ACS Fall Meeting, Indianapolis, September 2013   Abstract   Link

JC Bradley, Andrew SID Lang and A.J. Williams, Practical open data exchange formats for open organic chemistry projects, ACS Fall Meeting, Indianapolis, September 2013 Abstract

C. Goble, A. J. G. Gray, L. Harland, K. Karapetyan, A. Loizou, Y. Rankka, S. Senger, V. Tkachenko, A.J. Williams and E. Willighagen, Incorporating Private and Commercial Data into an Open Linked Data Platform for Drug Discovery, The 12th International Semantic Web Conference and the 1st Australasian Semantic Web Conference, 21-25 October 2013, Sydney, Australia Link

2014

A. Day, A. Pshenichnov, K. Karapetyan, C. Batchelor, P. Corbett, J. Steele, V. Tkachenko and A.J. Williams , Royal Society of Chemistry Activities to Develop a Data Repository for Chemistry-Specific Data, ACS Spring Meeting, Dallas, March 2014   Abstract   Link

A.J. Williams, C. Batchelor, P. Corbett, J. Steele and V. Tkachenko, Ontology work at the Royal Society of Chemistry, ACS Spring Meeting, Dallas, March 2014 (Invited Talk) Abstract  Link

A. Day, A. Pshenichnov, K. Karapetyan, C. Batchelor, P. Corbett, J. Steele, V. Tkachenko and A.J. Williams, Royal Society of Chemistry developments to support open drug discovery, ACS Spring Meeting, Dallas, March 2014 (Invited Talk)  Abstract   Link

S. Ekins, R.C. Reynolds, A.J. Williams, A.M. Clark and J.S. Freundlich, Looking Back at Mycobacterium tuberculosis Mouse Efficacy Testing To Move New Drugs Forward, ACS Spring Meeting, Dallas, March 2014 (Invited Talk)   Abstract   Link

A.J. Williams, A. Pshenichnov and V. Tkachenko, Accessing Royal Society of Chemistry resources and making chemistry mobile, ACS Spring Meeting, Dallas, March 2014 (Invited Talk) Link

A.J. Williams, C. Batchelor, P. Corbett, K. Karapetyan and V. Tkachenko, Data enhancing the Royal Society of Chemistry publication archive, ACS Spring Meeting, Dallas, March 2014   Abstract   Link

A.J Williams, V. Tkachenko and R. Kidd, The UK National Chemical Database Service – an integration of commercial and public chemistry services to support chemists in the United Kingdom, ACS Spring Meeting, Dallas, March 2014   Abstract   Link

D. Hinks, N. Vinueza, D.C. Muddiman and A.J. Williams, Cheminformatics for Dye Chemistry Research: Bringing Online an Unprecedented 100,000 Sample Dye Library, POSTER, ACS Spring Meeting, Dallas, March 2014   Abstract   Link

D. Hinks, N. Vinueza and A.J. Williams, Cheminformatics for Dye Chemistry Research: Bringing Online an Unprecedented 100,000 Sample Dye Library, ACS Spring Meeting, Dallas, March 2014    Abstract  Link

 S.J. Coles, R.J. Whitby, A. Day, C. Willoughby, V. Tkachenko, J.G. Frey, and A.J. Williams, Tablets in the lab: enabling the flow of chemical synthesis data into a chemistry repository, ACS Spring Meeting, Dallas, March 2014   Abstract  Link

V. Tkachenko, K. Karapetyan, J. Steele, A. Pshenichnov and A.J. Williams, The application of cloud computing to Royal Society of Chemistry data platforms, ACS Spring Meeting, Dallas, March 2014   Abstract   Link

V. Tkachenko, C. Batchelor, P. Corbett, K. Karapetyan, A. Pshenichnov and A.J. Williams, Building a semantic chemistry platform with the Royal Society of Chemistry , ACS Spring Meeting, Dallas, March 2014  Abstract  Link

The application of text and data mining to enhance the RSC publication archive, Emerging Trends in Scholarly Publishing, A.J. Williams, Washington, April 2014 (Invited Talk) Link

A.J. Williams, The potential benefits of making yourself visible online as a scientist, ACS Young Scientists Committee,  MIT, Boston, April 2014 (Invited Talk) Link

The importance of the InChI identifier as a foundation technology for eScience platforms, A.J. Williams, Bio-IT, April 2014 (Invited Talk) Link

Beyond the paper CV and developing a scientific profile through social media, Altmetrics and Micropublication, A.J. Williams, Warwick University, May 2014 (Invited Talk) Link

Beyond the paper CV and developing a scientific profile through social media, Altmetrics and Micropublication, A.J. Williams, Newcastle University, May 2014 (Invited Talk) Link

Providing support for JC Bradleys vision of open science using RSC cheminformatics platforms, A.J. Williams, JC Bradley Memorial Symposium, July 2014 Link

Current Initiatives in Developing Research Data Repositories at the Royal Society of Chemistry, A.J. Williams, Food and Drug Administration, July 2014 Link

Experiences in Hosting Big Chemistry Data Collections for the Community, A.J. Williams, National Institute of Standards and Technology, July 2014 Link

Applying Royal Society of Chemistry cheminformatics skills to support the PharmaSEA project, A.J. Williams. A. Pshenichnov, V. Tkachenko, K. Karapetyan and D. Sharpe, ACS Fall Meeting, San Francisco, August 2014 Link

How the InChI identifier is used to underpin our online chemistry databases at the Royal Society of Chemistry, A.J. Williams, V. Tkachenko and K. Karapetyan, ACS Fall Meeting, San Francisco, August 2014 (Invited Talk) Link

Dealing with the complex challenge of managing diverse chemistry data online, A.J. Williams, A. Pshenichnov, V. Tkachenko and K. Karapetyan, ACS Fall Meeting, San Francisco, August 2014 Link

Encouraging undergraduate students to participate as authors of scientific publications, A.J. Williams, ACS Fall Meeting, San Francisco, August 2014 Link

Who knew I would get here from there: How I became the ChemConnector, A.J. Williams, ACS Fall Meeting, San Francisco, August 2014 (Invited Talk) Link

Open innovation and chemistry data management contributions from the Royal Society of Chemistry resulting from the Open PHACTS project, A.J. Williams. A. Pshenichnov, J. Steele, C. Batchelor, V. Tkachenko, K. Karapetyan and V. Tkachenko, ACS Fall Meeting, San Francisco, August 2014 Link

Using an online database of chemical compounds for the purpose of structure identification, A.J. Williams, A. Pshenichnov and V. Tkachenko, ACS Fall Meeting, San Francisco, August 2014 (Invited Talk) Link

The Royal Society of Chemistry and its adoption of semantic web technologies for chemistry at the epoch of a federated world, A.J. Williams and V. Tkachenko, ACS Fall Meeting, San Francisco, August 2014 Link

Accessing 3D printable chemical structures online. V. F. Scalfani, A. J. Williams, R. M. Hanson, J. E. Bara, A. Day, V. Tkachenko, ACS Fall Meeting, San Francisco, August 2014 Link

Using the BRAIN, biorelations and intelligence network, for knowledge discovery. A. Mons, B. Mons, A. Krol, A.Baak, A.J. Williams, V. Tkachenko, ACS Fall Meeting, San Francisco, August 2014

Navigating chemistry requirements for data management and electronic notebooks: A case study. L. R. McEwen, A. J. Williams, V. Tkachenko, J. G. Frey, S. J. Coles, A. E. Day, C. Willoughby, W. R. Dichtel, ACS Fall Meeting, San Francisco, August 2014

The Chemical Analysis Metadata Platform (ChAMP): Thoughts and Ideas on the Semantic Identification of Analytical Metrics, S. Chalk,  A.J. Williams, V.Tkachenko San Francisco, August 2014 Link

Integrating Jmol/JSpecView into the Eureka Research Workbench. S. Chalk, M. Morse, I. Hurst, A.J. Williams, V.Tkachenko, A. Pshenichnov, R. Hanson, ACS Fall Meeting, San Francisco, August 2014 Link

Clustering the Royal Society of Chemistry chemical repository to enable enhanced navigation across millions of chemicals. K. Karapetyan, V. Tkachenko, A. J. Williams, O. Kohlbacher, P. Thiel, ACS Fall Meeting, San Francisco, August 2014 Link

Experiences and adventures with noSQL and its applications to cheminformatics data. V. Tkachenko, A.J. Williams, K. Karapetyan, A. Pshenichnov, M. Rybalkin, ACS Fall Meeting, San Francisco, August 2014 Link

Faculty profiling and searching in the Eureka Research Workbench using VIVO and ScientistsDB. S. Chalk, M.Morse, I. Hurst, A.J. Williams, V. Tkachenko, A. Pshenichnov, ACS Fall Meeting, San Francisco, August 2014

Semantic enrichment of ChemSpider data: Usage and applications. V. Tkachenko and A.J. Williams, ACS Fall Meeting, San Francisco, August 2014

Supporting the exploding dimensions of the chemical sciences via global networking. V. Tkachenko, A.J. Williams, S. Vatsadze, ACS Fall Meeting, San Francisco, August 2014 Link

Toward extracting analytical science metrics from the RSC archives. S. Chalk, A.J. Williams, V. Tkachenko, C.Batchelor, ACS Fall Meeting, San Francisco, August 2014 Link

Dereplication applications for computer-assisted structure elucidation (CASE) and the ChemSpider database. P.Wheeler, A. Moser, J. DiMartio, M. Elyashberg, K. Blinov, S. Molodstov, A.J. Williams, ACS Fall Meeting, San Francisco, August 2014 (Invited  talk)

Real structures for real natural products − really getting them right and getting them faster. P. Wheeler, A.J. Williams, M. Elyashberg, R. Pol, A. Moser, ACS Fall Meeting, San Francisco, August 2014

The increasing importance of chemical information literacy in the life of graduate students: Contributions from the ACS Division of Chemical Information (CINF, G. Baysinger, J. Currano, J. Garritano, L. R McEwen, A. J Williams, ACS Fall Meeting, San Francisco, August 2014

Beyond the paper CV and developing a scientific profile through social media, altmetrics and micropublication, University of York, Antony Williams, October 2014, Invited speaker Link

A chemistry data repository to serve them all, University of Liverpool, Antony Williams, October 2014 Link

Beyond the paper CV and developing a scientific profile through social media, altmetrics and micropublication, University of Liverpool, Antony Williams, October 2014, Link

Beyond the paper CV and developing a scientific profile through social media, altmetrics and micropublication, University of Strathclyde, Antony Williams, October 2014, Invited speaker, Link

Building a data repository to manage chemistry research data, University of Connecticut, Antony Williams, October 2014, Invited speaker, Link

Beyond the paper CV and developing a scientific profile through social media, altmetrics and micropublication, University of Connecticut, Antony Williams, October 2014, Invited speaker, Link

Delivering on the promise of a chemistry data repository for the world, Antony Williams, Going Native Panel Discussion at the Microsoft eScience Workshop, Sao Paulo, Brazil, October 2014, Invited speaker, Link

The Benefits of Participation in the Social Web of Science, Research Square, Durham, NC, October 2014, Invited Speaker, Link

Serving the medicinal chemistry community with Royal Society of Chemistry cheminformatics platforms, Sao Carlos, Brazil, November 2014 Link Movie

2015 Talks

Hosting public domain chemicals data online for the community – the challenges of handling materials, at the Madison, Wisconsin meeting Opportunities in Materials Informatics, February 2015 Link

NIH Alzheimers Summit, Panel Discussion: Session VI: Enabling Partnerships for Open Innovation, Alzheimer’s Disease Research Summit 2015: Path to Treatment and Prevention, Washington D.C., February 2015 Link

POSTER: ChemSpider – Building an Online Database of Open Spectra, Pittcon, New Orleans, March 2015 Link

POSTER: Using an online database of chemical compounds for the purpose of structure identification, Pittcon, New Orleans, March 2015 Link

Dealing with the Complex Challenge of Managing Diverse Chemistry Data Online to Enable Chemistry Across the World, Pittcon, New Orleans, March 2015 Link

Providing Access to a Million NMR Spectra via the web, ACS Spring Meeting, Denver, March 2015 Link

The importance of data standards for large scale data integration in chemistry, ACS Spring Meeting, Denver, March 2015 Link

Using Online Chemistry Databases to Facilitate Structure Identification in Mass Spectral Data, ACS Spring Meeting, Denver, March 2015 Link

Give me kudos for taking responsibility for self-marketing my scientific publications and increase impact, ACS Spring Meeting, Denver, March 2015 Link

Our dire need to mandate data standards and expectations for scientific publishing, ACS Spring Meeting, Denver, March 2015 Link

Building a standard for standards: The ChAMP project, ACS Spring Meeting Denver, March 2015 Link

Beyond the Paper CV, UKICRS meeting (http://www.ukicrs.org/2015-symposium.html), April 2015 Link

Activities at the Royal Society of Chemistry to gather, extract and analyze big datasets in chemistry, RSC-CICAG Meeting, London (UK), April 2015 Link

Beyond the paper CV and developing a scientific profile online, Advancing Research Communication and Scholarship, Philadelphia, PA., April 2015 Link

Managing your online researcher identity and promoting your work, 2015 Kathleen A. Zar Pre-Symposium Workshop, University of Chicago, April 2015, A.J. Williams, Link

Value of the mediawiki platform for providing content to the chemistry community, ACS Fall Meeting Boston, August 2015, A.J. Williams, Link

Driving needs for analytical data exchange standards and the potential impacts on the chemical sciences, ACS Fall Meeting Boston, August 2015, A.J. Williams, Link

Exploiting enhanced non-testing approaches to meet the needs for sustainable chemistry, G Patlewicz, K Houck, R Judson, A Richard, I Shah, A.J. Williams, ACS Fall Meeting Boston, August 2015 Link

Contributions of Jean-Claude Bradley to the vision and execution of Open Notebook Science, A. Lang and A. J. Williams, ACS Fall Meeting Boston, August 2015, Link

Data integration and building a profile for yourself as an online scientist, US Environmental Protection Agency, RTP, USA, August 2015 Link

Web-based Tools for Promoting Yourself and Your Research, North Corolina State University, October 2015 Link

Cheminformatics and the Structure Elucidation of Natural Products, 5th Brazilian Conference of Natural Products, Sao Paulo, October 27th, 2015 Link

Sharing your scientific activities with the entire world using social networking tools, UNICAMP, Campinas, Brazil, October 30th 2015 Link

2016

The needs for chemistry standards, database tools and data curation at the chemical-biology interface, Society of Laboratory Automation and Screening, San Diego, January 2016 Link

POSTER: Product Deformulation to Identify Exposure Pathways for ToxCast Chemicals, Society of Toxicology, New Orleans, March 2016

POSTER: The Influence of Data Curation on QSAR Modeling – Examining Issues of Quality versus Quantity of Data, Society of Toxicology, March 2016 Link

POSTER: Toxicity Data in the 21st Century, Society of Toxicology, March 2016

Breakthroughs in chemistry standards and database tools at the chemical-biology interface in the teaching course for “Exploring Chemical Space in the New Toxicity Testing Paradigm: From Data Curation to Computational Simulations,” Society of Toxicology, March 2016

An Online QSAR Prediction Platform to Support the Environmental Sciences, ACS Spring Meeting, San Diego, March 2016 Link

Expansion of DSSTox: Leveraging public data to create a semantic cheminformatics resource with quality annotations for support of U.S. EPA applications, ACS Spring Meeting, San Diego, March 2016 Link

The influence of data curation on QSAR Modeling – examining issues of quality versus quantity of data, ACS Spring Meeting, San Diego, March 2016 Link

POSTER: Melting point prediction using large data sets made possible by text mining, UK QSAR, March 2016

Examining Issues of Quality versus Quantity of Data on the Quality of Data Models based on EPI Suite data, QSAR 2016, Florida, June 2016

POSTER: Melting point prediction using large data sets made possible by text mining, Sheffield Conference on Chemoinformatics, July 2016

Leveraging the US EPA ToxCast chemical library to benchmark suspect screening and non-targeted analysis methods, NonTarget2016, Switzerland

Harnessing High-Throughput Monitoring Methods to Strengthen 21st Century Risk-Based Evaluations, NonTarget2016, Switzerland

Structure Identification Using High Resolution Mass Spectrometry Data and the EPA’s Chemistry Dashboard, American Chemical Society Meeting, Philadelphia, August 2016 Link

Investigating Impact Metrics for Performance for the US-EPA National Center for Computational Toxicology, American Chemical Society Meeting, Philadelphia, August 2016 Link

Delivering The Benefits of Chemical-Biological Integration in Computational Toxicology at the EPA, American Chemical Society Meeting, Philadelphia, August 2016 Link

Data Aggregation, Curation and Modeling Approaches to Deliver Prediction Models to Support Computational Toxicology at the EPA, American Chemical Society Meeting, Philadelphia, August 2016

The EPA iCSS Chemistry Dashboard to Support Compound Identification Using High Resolution Mass Spectrometry Data, American Chemical Society Meeting, Philadelphia, August 2016 Link

POSTER: The EPA Online Prediction Physicochemical Prediction Platform to Support Environmental Scientists, American Chemical Society Meeting, Philadelphia, August 2016 Link

How One Monkey on a Typewriter Made a Difference to Online Chemistry, North Carolina ACS Local Division Award Presentation, September 2016, Link

Social Media Tools for Scientists and Building an Online Profile, Howard Hughes Medical Institute, Janelia Research Campus, Ashburn, VA,October 2016, Link

Open PHACTS Chemistry Platform Update and Learnings, Open PHACTS Online Webinar, October 2016 Link

Structure Identification Using High Resolution Mass Spectrometry Data and the EPA CompTox Dashboard, Solutions and Workflows in Environmental Molecular Screening, Germany, November, 2016 Link

Delivering The Benefits of Chemical-Biological Integration in Computational Toxicology at the EPA, German Cheminformatics Conference, Fulda, Germany, November 2016 Link

POSTER: Structure Identification Using High Resolution Mass Spectrometry Data and the EPA’s CompTox Chemistry Dashboard, Eastern Analytical Symposium, Somerset, NJ, November 2016 Link

Environmental Chemistry Compound Identification Using High Resolution Mass Spectrometry Data Integrated to the EPA Chemistry Dashboard, Eastern Analytical Symposium, Somerset, NJ, November 2016 Link

Building an Online Profile Using Social Networking and Amplification Tools for Scientists, ACS Industry Award Grant Presentation, Research Triangle Park, November 2016 Link

2017

Social Networking Tools for Scientists and Building an Online Profile, College of Textiles, North Carolina State University, Raleigh, NC, January 2017,  Link

Building an Online Profile: Social Networking and Amplification Tools for Scientists, College of Textiles, North Carolina State University, Raleigh, NC, February, 2017 Link

(POSTER) The EPA Comptox Chemistry Dashboard: A Web-Based Data Integration Hub for Toxicology Data, Society of Toxicology Meeting, Baltimore, March 2017 Link

Twenty five years in cheminformatics: A career path through a diverse series of roles and responsibilities, American Chemical Society Meeting, San Francisco, April 2017

(POSTER) Evaluating suspect screening and non-targeted analysis approaches using a collaborative research trial at the US EPA, American Chemical Society Meeting, San Francisco, April 2017

EPA CompTox chemistry dashboard: An online resource for environmental chemists, American Chemical Society Meeting, San Francisco, April 2017

(POSTER) Delivering an informational hub for data at the National Center for Computational Toxicology, American Chemical Society Meeting, San Francisco, April 2017

Exposomics research using suspect screening and non-targeted analysis methods and tools at the U.S. Environmental Protection Agency, American Society of Mass Spectrometry, Indianapolis, 2017

Applications of the web-based CompTox Chemistry Dashboard to support emerging contaminants in the Superfund Program, American Chemical Society Meeting, Washington DC, August 2017

Five Years of Helping Chemists to Create an Online Presence Using Freely Available Resources, American Chemical Society Meeting, Washington DC, August 2017

Freely Available Online Tools for Communicating Chemistry through Social Media, American Chemical Society Meeting, Washington DC, August 2017

The Benefits of Making Data from the EPA National Center for Computational Toxicology available for reuse, American Chemical Society Meeting, Washington DC, August 2017

The EPA Comptox Chemistry Dashboard: A Web-Based Data Integration Hub for Environmental Chemistry and Toxicology Data, American Chemical Society Meeting, Washington DC, August 2017

Markush enumeration to manage, mesh and manipulate substances of unknown or variable composition, American Chemical Society Meeting, Washington DC, August 2017

Public Access to Environmental Chemistry Data via the CompTox Chemistry Dashboard, American Chemical Society Meeting, Washington DC, August 2017

The EPA CompTox Chemistry Dashboard and Underpinning Software Architecture – a platform for data integration for environmental chemistry data,American Chemical Society Meeting, Washington DC, August 2017

Bringing it all together: A Web-based Database for Chemical and Biological Data to Support Environmental Toxicology, American Chemical Society Meeting, Washington DC, August 2017

Deep Learning Methods Applied to Physicochemical and Toxicological Endpoints, American Chemical Society Meeting, Washington DC, August 2017

Real-time prediction of Physicochemical and Toxicological Endpoints Using the Web-based CompTox Chemistry Dashboard, American Chemical Society Meeting, Washington DC, August 2017

Applications of the web-based CompTox Chemistry Dashboard to support Emerging Contaminants in the Superfund Program, American Chemical Society Meeting, Washington DC, August 2017

Need and Benefits for Structure Standardization to facilitate integration and connectivity between government databases, American Chemical Society Meeting, Washington DC, August 2017