| The ChEMBL database in 2017 A Gaulton, A Hersey, M Nowotka, AP Bento, J Chambers, D Mendez, ... Nucleic acids research 45 (D1), D945-D954, 2017 | 2442 | 2017 |
| The ChEMBL bioactivity database: an update AP Bento, A Gaulton, A Hersey, LJ Bellis, J Chambers, M Davies, ... Nucleic acids research 42 (D1), D1083-D1090, 2014 | 1693 | 2014 |
| ChEMBL web services: streamlining access to drug discovery data and utilities M Davies, M Nowotka, G Papadatos, N Dedman, A Gaulton, F Atkinson, ... Nucleic acids research 43 (W1), W612-W620, 2015 | 696 | 2015 |
| Unexplored therapeutic opportunities in the human genome TI Oprea, CG Bologa, S Brunak, A Campbell, GN Gan, A Gaulton, ... Nature reviews Drug discovery 17 (5), 317-332, 2018 | 421 | 2018 |
| Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set EB Lenselink, N Ten Dijke, B Bongers, G Papadatos, HWT Van Vlijmen, ... Journal of cheminformatics 9, 1-14, 2017 | 339 | 2017 |
| Open source drug discovery with the malaria box compound collection for neglected diseases and beyond WC Van Voorhis, JH Adams, R Adelfio, V Ahyong, MH Akabas, P Alano, ... PLoS pathogens 12 (7), e1005763, 2016 | 318 | 2016 |
| SureChEMBL: a large-scale, chemically annotated patent document database G Papadatos, M Davies, N Dedman, J Chambers, A Gaulton, J Siddle, ... Nucleic acids research 44 (D1), D1220-D1228, 2016 | 219 | 2016 |
| Activity, assay and target data curation and quality in the ChEMBL database G Papadatos, A Gaulton, A Hersey, JP Overington Journal of computer-aided molecular design 29, 885-896, 2015 | 193 | 2015 |
| Evaluation of machine-learning methods for ligand-based virtual screening B Chen, RF Harrison, G Papadatos, P Willett, DJ Wood, XQ Lewell, ... Journal of computer-aided molecular design 21, 53-62, 2007 | 162 | 2007 |
| Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity G Papadatos, M Alkarouri, VJ Gillet, P Willett, V Kadirkamanathan, ... Journal of chemical information and modeling 50 (10), 1872-1886, 2010 | 141 | 2010 |
| Open source drug discovery: highly potent antimalarial compounds derived from the tres cantos arylpyrroles AE Williamson, PM Ylioja, MN Robertson, Y Antonova-Koch, V Avery, ... ACS central science 2 (10), 687-701, 2016 | 89 | 2016 |
| Screening and hit evaluation of a chemical library against blood-stage Plasmodium falciparum VM Avery, S Bashyam, JN Burrows, S Duffy, G Papadatos, S Puthukkuti, ... Malaria journal 13, 1-12, 2014 | 75 | 2014 |
| The ChEMBL database: a taster for medicinal chemists G Papadatos, JP Overington Future medicinal chemistry 6 (4), 361-364, 2014 | 71 | 2014 |
| Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosis F Martinez-Jimenez, G Papadatos, L Yang, IM Wallace, V Kumar, ... PLOS computational biology 9 (10), e1003253, 2013 | 68 | 2013 |
| Unprecedently large-scale kinase inhibitor set enabling the accurate prediction of compound–kinase activities: a way toward selective promiscuity by design? S Christmann-Franck, GJP van Westen, G Papadatos, F Beltran Escudie, ... Journal of chemical information and modeling 56 (9), 1654-1675, 2016 | 63 | 2016 |
| Mycobacterial Dihydrofolate Reductase Inhibitors Identified Using Chemogenomic Methods and In Vitro Validation G Mugumbate, KA Abrahams, JAG Cox, G Papadatos, G Van Westen, ... PloS one 10 (3), e0121492, 2015 | 58 | 2015 |
| Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery MJ Rebollo-Lopez, J Lelièvre, D Alvarez-Gomez, J Castro-Pichel, ... PloS one 10 (12), e0142293, 2015 | 50 | 2015 |
| Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents S Senger, L Bartek, G Papadatos, A Gaulton Journal of cheminformatics 7, 1-12, 2015 | 41 | 2015 |
| In silico applications of bioisosterism in contemporary medicinal chemistry practice G Papadatos, N Brown Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (4), 339-354, 2013 | 40 | 2013 |
| UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers J Chambers, M Davies, A Gaulton, G Papadatos, A Hersey, JP Overington Journal of cheminformatics 6 (1), 43, 2014 | 38 | 2014 |
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