Evaluation of machine-learning methods for ligand-based virtual screening. - Beining Chen; Robert F. Harrison; George Papadatos; Peter Willett 002; David J. Wood; Xiao Qing Lewell; Paulette A. Greenidge; Nikolaus Stiefl (J. Comput. Aided Mol. Des., 2007)

Analysis of Neighborhood Behavior in Lead Optimization and Array Design. - George Papadatos; Anthony W. J. Cooper; Visakan Kadirkamanathan; Simon J. F. Macdonald; Iain M. McLay; Stephen D. Pickett; John Pritchard; Peter Willett 002; Valerie J. Gillet (J. Chem. Inf. Model., 2009)

Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity. - George Papadatos; Muhammad Alkarouri; Valerie J. Gillet; Peter Willett 002; Visakan Kadirkamanathan; Christopher N. Luscombe; Gianpaolo Bravi; Nicola J. Richmond; Stephen D. Pickett; Jameed Hussain; John Pritchard; Anthony W. J. Cooper; et al. (J. Chem. Inf. Model., 2010)

ChEMBLSpace - a graphical explorer of the chemogenomic space covered by the ChEMBL database. - Nikolas Fechner; George Papadatos; David A. Evans 002; John Richard Morphy; Suzanne Clare Brewerton; David A. Thorner; Michael J. Bodkin (Bioinform., 2013)

Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosis. - Francisco Martínez-Jiménez; George Papadatos; Lun Yang; Iain M. Wallace; Vinod Kumar; Ursula Pieper 001; Andrej Sali; James R. Brown; John P. Overington; Marc A. Martí-Renom (PLoS Comput. Biol., 2013)

myChEMBL: a virtual machine implementation of open data and cheminformatics tools. - Rodrigo Ochoa; Mark Davies; George Papadatos; Francis Atkinson; John P. Overington (Bioinform., 2014)

UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers. - Jon Chambers; Mark Davies; Anna Gaulton; George Papadatos; Anne Hersey; John P. Overington (J. Cheminformatics, 2014)

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus. - George Papadatos; Gerard J. P. van Westen; Samuel Croset; Rita Santos; Simone Trubian; John P. Overington (J. Cheminformatics, 2014)

The ChEMBL bioactivity database: an update. - A. Patrícia Bento; Anna Gaulton; Anne Hersey; Louisa J. Bellis; Jon Chambers; Mark Davies; Felix A. Krüger; Yvonne Light; Lora Mak; Shaun McGlinchey; Michal Nowotka; George Papadatos; et al. (Nucleic Acids Res., 2014)

Semantic-Web Access to Patent Annotations. - Anna Gaulton; Lee Harland; Mark Davies; George Papadatos; Antonis Loizou; Nathan Dedman; Daniela Digles; Stian Soiland-Reyes; Valery Tkachenko; Stefan Senger; John P. Overington; Nick Lynch (SWAT4LS, 2015)

ADME SARfari: comparative genomics of drug metabolizing systems. - Mark Davies; Nathan Dedman; Anne Hersey; George Papadatos; Matthew D. Hall; Lourdes Cucurull-Sanchez; Phil Jeffrey; Samiul Hasan; Peter J. Eddershaw; John P. Overington (Bioinform., 2015)

Activity, assay and target data curation and quality in the ChEMBL database. - George Papadatos; Anna Gaulton; Anne Hersey; John P. Overington (J. Comput. Aided Mol. Des., 2015)

Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents. - Stefan Senger; Luca Bartek; George Papadatos; Anna Gaulton (J. Cheminformatics, 2015)

ChEMBL web services: streamlining access to drug discovery data and utilities. - Mark Davies; Michal Nowotka; George Papadatos; Nathan Dedman; Anna Gaulton; Francis Atkinson; Louisa J. Bellis; John P. Overington (Nucleic Acids Res., 2015)

Want Drugs? Use Python. - Michal Nowotka; George Papadatos; Mark Davies; Nathan Dedman; Anne Hersey (CoRR, 2016)

Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound-Kinase Activities: A Way toward Selective Promiscuity by Design? - Serge Christmann-Franck; Gerard J. P. van Westen; George Papadatos; Fanny Beltran Escudie; Alexander Roberts; John P. Overington; Daniel Domine (J. Chem. Inf. Model., 2016)

SureChEMBL: a large-scale, chemically annotated patent document database. - George Papadatos; Mark Davies; Nathan Dedman; Jon Chambers; Anna Gaulton; James Siddle; Richard Koks; Sean A. Irvine; Joe Pettersson; Nicholas T. Goncharoff; Anne Hersey; John P. Overington (Nucleic Acids Res., 2016)

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set. - Eelke B. Lenselink; Niels ten Dijke; Brandon J. Bongers; George Papadatos; Herman W. T. van Vlijmen; Wojtek Kowalczyk; Adriaan P. IJzerman; Gerard J. P. van Westen (J. Cheminformatics, 2017)

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition. - Andreas Verras; Chris L. Waller; Peter Gedeck; Darren V. S. Green; Thierry Kogej; Anandkumar Raichurkar; Manoranjan Panda; Anang A. Shelat; Julie Clark; R. Kiplin Guy; George Papadatos; Jeremy N. Burrows (J. Chem. Inf. Model., 2017)

The ChEMBL database in 2017. - Anna Gaulton; Anne Hersey; Michal Nowotka; A. Patrícia Bento; Jon Chambers; David Mendez; Prudence Mutowo-Meullenet; Francis Atkinson; Louisa J. Bellis; Elena Cibrián-Uhalte; Mark Davies; Nathan Dedman; et al. (Nucleic Acids Res., 2017)