Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments. - Mikhail E. Elyashberg; Kirill A. Blinov; Antony J. Williams; Sergey G. Molodtsov; Gary E. Martin; Eduard R. Martirosian (J. Chem. Inf. Model., 2004)

Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data. - Sergey G. Molodtsov; Mikhail E. Elyashberg; Kirill A. Blinov; Antony J. Williams; Eduard R. Martirosian; Gary E. Martin; Brent Lefebvre (J. Chem. Inf. Model., 2004)

Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete?. - Mikhail E. Elyashberg; Kirill A. Blinov; Antony J. Williams; Sergey G. Molodtsov; Gary E. Martin (J. Chem. Inf. Model., 2006)

Fuzzy Structure Generation: A New Efficient Tool for Computer-Aided Structure Elucidation (CASE). - Mikhail E. Elyashberg; Kirill A. Blinov; Sergey G. Molodtsov; Antony J. Williams; Gary E. Martin (J. Chem. Inf. Model., 2007)

Toward More Reliable 13C and 1H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches. - Yegor D. Smurnyy; Kirill A. Blinov; Tatiana S. Churanova; Mikhail E. Elyashberg; Antony J. Williams (J. Chem. Inf. Model., 2008)

The Spectral Game: leveraging Open Data and crowdsourcing for education. - Jean-Claude Bradley; Robert J. Lancashire; Andrew S. I. D. Lang; Antony J. Williams (J. Cheminformatics, 2009)

Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream. - Mikhail E. Elyashberg; Kirill A. Blinov; Sergey G. Molodtsov; Yegor D. Smurnyy; Antony J. Williams; Tatiana S. Churanova (J. Cheminformatics, 2009)

Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining. - Kristina M. Hettne; Antony J. Williams; Erik M. van Mulligen; Jos Kleinjans; Valery Tkachenko; Jan A. Kors (J. Cheminformatics, 2010)

Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining (Correction). - Kristina M. Hettne; Antony J. Williams; Erik M. van Mulligen; Jos Kleinjans; Valery Tkachenko; Jan A. Kors (J. Cheminformatics, 2010)

ChemSpider - building a foundation for the semantic web by hosting a crowd sourced databasing platform for chemistry. - Antony J. Williams; Valery Tkachenko; Sergey Golotvin; Richard Kidd; Graham McCann (J. Cheminformatics, 2010)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. - Iurii Sushko; Sergii Novotarskyi; Robert Körner; Anil Kumar Pandey; Matthias Rupp; Wolfram Teetz; Stefan Brandmaier; Ahmed Abdelaziz; Volodymyr V. Prokopenko; Vsevolod Yu. Tanchuk; Roberto Todeschini; Alexandre Varnek; et al. (J. Comput. Aided Mol. Des., 2011)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. - Iurii Sushko; Anil Kumar Pandey; Sergii Novotarskyi; Robert Körner; Matthias Rupp; Wolfram Teetz; Stefan Brandmaier; Ahmed Abdelaziz; Volodymyr V. Prokopenko; Vsevolod Yu. Tanchuk; Roberto Todeschini; Alexandre Varnek; et al. (J. Cheminformatics, 2011)

The Pharmacology Workspace: A Platform for Drug Discovery. - Alasdair J. G. Gray; Sune Askjaer; Christian Y. A. Brenninkmeijer; Kees Burger; Christine Chichester; James M. Eales; Chris T. A. Evelo; Carole A. Goble; Paul Groth; Lee Harland; Antonis Loizou; Steve Pettifer; et al. (ICBO, 2012)

Scientific Lenses over Linked Data: An Approach to Support Task Specific Views of the Data. A Vision. - Christian Y. A. Brenninkmeijer; Chris T. A. Evelo; Carole A. Goble; Alasdair J. G. Gray; Paul Groth; Steve Pettifer; Robert Stevens 001; Antony J. Williams; Egon L. Willighagen (LISC@ISWC, 2012)

Blind trials of computer-assisted structure elucidation software. - Arvin Moser; Mikhail E. Elyashberg; Antony J. Williams; Kirill A. Blinov; Joseph C. DiMartino (J. Cheminformatics, 2012)

InChI: connecting and navigating chemistry. - Antony J. Williams (J. Cheminformatics, 2012)

Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models. - Antony J. Williams; John Wilbanks; Sean Ekins (PLoS Comput. Biol., 2012)

Incorporating Commercial and Private Data into an Open Linked Data Platform for Drug Discovery. - Carole A. Goble; Alasdair J. G. Gray; Lee Harland; Karen Karapetyan; Antonis Loizou; Ivan Mikhailov; Yrjänä Rankka; Stefan Senger; Valery Tkachenko; Antony J. Williams; Egon L. Willighagen (ISWC (2), 2013)

The ChEMBL database as linked open data. - Egon L. Willighagen; Andra Waagmeester; Ola Spjuth; Peter Ansell; Antony J. Williams; Valery Tkachenko; Janna Hastings; Bin Chen 002; David J. Wild 001 (J. Cheminformatics, 2013)

Scientific Lenses to Support Multiple Views over Linked Chemistry Data. - Colin R. Batchelor; Christian Y. A. Brenninkmeijer; Christine Chichester; Mark Davies; Daniela Digles; Ian Dunlop; Chris T. A. Evelo; Anna Gaulton; Carole A. Goble; Alasdair J. G. Gray; Paul Groth; Lee Harland; et al. (ISWC (1), 2014)

Bigger data, collaborative tools and the future of predictive drug discovery. - Sean Ekins; Alex M. Clark; S. Joshua Swamidass; Nadia K. Litterman; Antony J. Williams (J. Comput. Aided Mol. Des., 2014)

The Royal Society of Chemistry and the delivery of chemistry data repositories for the community. - Antony J. Williams; Valery Tkachenko (J. Comput. Aided Mol. Des., 2014)

Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis. - Sean Ekins; Richard Pottorf; Robert C. Reynolds; Antony J. Williams; Alex M. Clark; Joel S. Freundlich (J. Chem. Inf. Model., 2014)

Applying linked data approaches to pharmacology: Architectural decisions and implementation. - Alasdair J. G. Gray; Paul Groth; Antonis Loizou; Sune Askjaer; Christian Y. A. Brenninkmeijer; Kees Burger; Christine Chichester; Chris T. A. Evelo; Carole A. Goble; Lee Harland; Steve Pettifer; Mark Thompson 002; et al. (Semantic Web, 2014)

Ambiguity of non-systematic chemical identifiers within and between small-molecule databases. - Saber A. Akhondi; Sorel Muresan; Antony J. Williams; Jan A. Kors (J. Cheminformatics, 2015)

Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data. - Alex M. Clark; Antony J. Williams; Sean Ekins (J. Cheminformatics, 2015)

The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets. - Karen Karapetyan; Colin R. Batchelor; David Sharpe; Valery Tkachenko; Antony J. Williams (J. Cheminformatics, 2015)

ChemTrove: Enabling a Generic ELN To Support Chemistry through the Use of Transferable Plug-ins and Online Data Sources. - Aileen E. Day; Simon J. Coles; Colin L. Bird; Jeremy G. Frey; Richard J. Whitby; Valery Tkachenko; Antony J. Williams (J. Chem. Inf. Model., 2015)

Programmatic conversion of crystal structures into 3D printable files using Jmol. - Vincent F. Scalfani; Antony J. Williams; Valery Tkachenko; Karen Karapetyan; Alexey Pshenichnov; Robert M. Hanson; Jahred M. Liddie; Jason E. Bara (J. Cheminformatics, 2016)

The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS. - Igor V. Tetko; Daniel M. Lowe; Antony J. Williams (J. Cheminformatics, 2016)

Abstract Sifter: a comprehensive front-end system to PubMed. - Nancy Baker 001; Thomas Knudsen; Antony J. Williams (F1000Research, 2017)

The new alchemy: Online networking, data sharing and research activity distribution tools for scientists. - Antony J. Williams; Lou Peck; Sean Ekins (F1000Research, 2017)

The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. - Antony J. Williams; Christopher M. Grulke; Jeff Edwards; Andrew D. McEachran; Kamel Mansouri; Nancy C. Baker; Grace Patlewicz; Imran Shah; John Wambaugh; Richard S. Judson; Ann M. Richard (J. Cheminformatics, 2017)

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning. - Qingda Zang; Kamel Mansouri; Antony J. Williams; Richard S. Judson; David G. Allen; Warren M. Casey; Nicole C. Kleinstreuer (J. Chem. Inf. Model., 2017)

OPERA models for predicting physicochemical properties and environmental fate endpoints. - Kamel Mansouri; Christopher M. Grulke; Richard S. Judson; Antony J. Williams (J. Cheminformatics, 2018)

"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies. - Andrew D. McEachran; Kamel Mansouri; Christopher M. Grulke; Emma Schymanski; Christoph Ruttkies; Antony J. Williams (J. Cheminformatics, 2018)

Open-source QSAR models for pKa prediction using multiple machine learning approaches. - Kamel Mansouri; Neal F. Cariello; Alexandru Korotcov; Valery Tkachenko; Christopher M. Grulke; Catherine S. Sprankle; David G. Allen; Warren M. Casey; Nicole C. Kleinstreuer; Antony J. Williams (J. Cheminformatics, 2019)

Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard. - Charles N. Lowe; Antony J. Williams (J. Chem. Inf. Model., 2021)

Predicting molecular initiating events using chemical target annotations and gene expression. - Joseph L. Bundy; Richard S. Judson; Antony J. Williams; Christopher M. Grulke; Imran Shah; Logan J. Everett (BioData Min., 2022)

CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community. - Andrea Jacobs; Dustin Williams; Katherine Hickey; Nathan Patrick; Antony J. Williams; Stuart J. Chalk; Leah McEwen; Egon L. Willighagen; Martin Walker; Evan Bolton; Gabriel Sinclair; Adam Sanford (J. Chem. Inf. Model., 2022)

Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data. - Gabriel Sinclair; Inthirany Thillainadarajah; Brian Meyer; Vicente Samano; Sakuntala Sivasupramaniam; Linda Adams; Egon L. Willighagen; Ann M. Richard; Martin Walker; Antony J. Williams (J. Chem. Inf. Model., 2022)

Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling. - Kamel Mansouri; José Teófilo Moreira-Filho; Charles N. Lowe; Nathaniel Charest; Todd M. Martin; Valery Tkachenko; Richard S. Judson; Mike Conway; Nicole C. Kleinstreuer; Antony J. Williams (J. Cheminformatics, 2024)

Combined In Vitro and In Silico Workflow to Deliver Robust, Transparent, and Contextually Rigorous Models of Bioactivity. - Nathaniel Charest; Gabriel Sinclair; Stephanie A. Eytcheson; Daniel T. Chang; Todd M. Martin; Charles N. Lowe; Katie Paul Friedman; Antony J. Williams (J. Chem. Inf. Model., 2025)

Correction to Citation in "Combined In Vitro and In Silico Workflow to Deliver Robust, Transparent, and Contextually Rigorous Models of Bioactivity". - Nathaniel Charest; Gabriel Sinclair; Stephanie A. Eytcheson; Daniel T. Chang; Todd M. Martin; Charles N. Lowe; Katie Paul Friedman; Antony J. Williams (J. Chem. Inf. Model., 2025)

Three pillars for ensuring public access and integrity of chemical databases powering cheminformatics. - Antony J. Williams; Ann M. Richard (J. Cheminformatics, 2025)