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George Papadatos
George Papadatos
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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
16232017
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
14392014
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
3712015
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
2722018
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
2412016
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), 1-14, 2017
2312017
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 (1), 53-62, 2007
1462007
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
1452016
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 (9), 885-896, 2015
1382015
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
1242010
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
782016
Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosis
F Martínez-Jiménez, G Papadatos, L Yang, IM Wallace, V Kumar, ...
PLOS computational biology 9 (10), e1003253, 2013
642013
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), 1-12, 2014
582014
The ChEMBL database: a taster for medicinal chemists
G Papadatos, JP Overington
Future medicinal chemistry 6 (4), 361-364, 2014
552014
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
482015
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
472016
Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery
MJ Rebollo-Lopez, J Lelievre, D Alvarez-Gomez, J Castro-Pichel, ...
PloS one 10 (12), e0142293, 2015
412015
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), 1-10, 2014
312014
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
292013
Analysis of neighborhood behavior in lead optimization and array design
G Papadatos, AWJ Cooper, V Kadirkamanathan, SJF Macdonald, ...
Journal of chemical information and modeling 49 (2), 195-208, 2009
292009
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