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2010 – 2019
- 2017
[j18]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:
Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set. J. Cheminformatics 9(1): 45 (2017)- [j17]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:
Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition. J. Chem. Inf. Model. 57(3): 445-453 (2017) - [j16]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, Anneli Karlsson, María P. Magariños, John P. Overington, George Papadatos, Ines Smit, Andrew R. Leach:
The ChEMBL database in 2017. Nucleic Acids Res. 45(Database-Issue): D945-D954 (2017) - 2016
- [j15]Serge Christmann-Franck, Gerard J. P. van Westen, George Papadatos, Fanny Beltran Escudie, Alexander Roberts, John P. Overington, Daniel Domine:
Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound-Kinase Activities: A Way toward Selective Promiscuity by Design? J. Chem. Inf. Model. 56(9): 1654-1675 (2016) - [j14]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:
SureChEMBL: a large-scale, chemically annotated patent document database. Nucleic Acids Res. 44(Database-Issue): 1220-1228 (2016) - [i1]Michal Nowotka, George Papadatos, Mark Davies, Nathan Dedman, Anne Hersey:
Want Drugs? Use Python. CoRR abs/1607.00378 (2016) - 2015
- [j13]Mark Davies, Nathan Dedman, Anne Hersey, George Papadatos, Matthew D. Hall, Lourdes Cucurull-Sanchez, Phil Jeffrey, Samiul Hasan, Peter J. Eddershaw, John P. Overington:
ADME SARfari: comparative genomics of drug metabolizing systems. Bioinform. 31(10): 1695-1697 (2015) - [j12]George Papadatos, Anna Gaulton, Anne Hersey, John P. Overington:
Activity, assay and target data curation and quality in the ChEMBL database. J. Comput. Aided Mol. Des. 29(9): 885-896 (2015) - [j11]Stefan Senger, Luca Bartek, George Papadatos, Anna Gaulton:
Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents. J. Cheminformatics 7: 49:1-49:12 (2015) - [j10]Mark Davies, Michal Nowotka, George Papadatos, Nathan Dedman, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, John P. Overington:
ChEMBL web services: streamlining access to drug discovery data and utilities. Nucleic Acids Res. 43(Webserver-Issue): W612-W620 (2015) - [c1]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:
Semantic-Web Access to Patent Annotations. SWAT4LS 2015: 212-213 - 2014
- [j9]Rodrigo Ochoa, Mark Davies, George Papadatos, Francis Atkinson, John P. Overington:
myChEMBL: a virtual machine implementation of open data and cheminformatics tools. Bioinform. 30(2): 298-300 (2014) - [j8]George Papadatos, Gerard J. P. van Westen, Samuel Croset, Rita Santos, Simone Trubian, John P. Overington:
A document classifier for medicinal chemistry publications trained on the ChEMBL corpus. J. Cheminformatics 6(1): 40 (2014) - [j7]Jon Chambers, Mark Davies, Anna Gaulton, George Papadatos, Anne Hersey, John P. Overington:
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers. J. Cheminformatics 6(1): 43 (2014) - [j6]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, Rita Santos, John P. Overington:
The ChEMBL bioactivity database: an update. Nucleic Acids Res. 42(Database-Issue): 1083-1090 (2014) - 2013
- [j5]Nikolas Fechner, George Papadatos, David A. Evans, John Richard Morphy, Suzanne Clare Brewerton, David A. Thorner, Michael J. Bodkin:
ChEMBLSpace - a graphical explorer of the chemogenomic space covered by the ChEMBL database. Bioinform. 29(4): 523-524 (2013) - [j4]Francisco Martínez-Jiménez, George Papadatos, Lun Yang, Iain M. Wallace, Vinod Kumar, Ursula Pieper, Andrej Sali, James R. Brown, John P. Overington, Marc A. Martí-Renom:
Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosis. PLoS Comput. Biol. 9(10) (2013) - 2010
- [j3]George Papadatos, Muhammad Alkarouri, Valerie J. Gillet, Peter Willett, Visakan Kadirkamanathan, Christopher N. Luscombe, Gianpaolo Bravi, Nicola J. Richmond, Stephen D. Pickett, Jameed Hussain, John Pritchard, Anthony W. J. Cooper, Simon J. F. Macdonald:
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity. J. Chem. Inf. Model. 50(10): 1872-1886 (2010)
2000 – 2009
- 2009
- [j2]George Papadatos, Anthony W. J. Cooper, Visakan Kadirkamanathan, Simon J. F. Macdonald, Iain M. McLay, Stephen D. Pickett, John Pritchard, Peter Willett, Valerie J. Gillet:
Analysis of Neighborhood Behavior in Lead Optimization and Array Design. J. Chem. Inf. Model. 49(2): 195-208 (2009) - 2007
- [j1]Beining Chen, Robert F. Harrison, George Papadatos, Peter Willett, David J. Wood, Xiao Qing Lewell, Paulette A. Greenidge, Nikolaus Stiefl:
Evaluation of machine-learning methods for ligand-based virtual screening. J. Comput. Aided Mol. Des. 21(1-3): 53-62 (2007)
Coauthor Index
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