George Papadatos

20 papers Journal 19Unranked 1
YearRankTypeTitle / Venue / Authors
2017 J jnl
Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set.
J. Cheminformatics
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
2017 J jnl
Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition.
J. Chem. Inf. Model.
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
2017 J jnl
The ChEMBL database in 2017.
Nucleic Acids Res.
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
2016 J jnl
SureChEMBL: a large-scale, chemically annotated patent document database.
Nucleic Acids Res.
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
2016 J jnl
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.
Serge Christmann-Franck, Gerard J. P. van Westen, George Papadatos, Fanny Beltran Escudie, Alexander Roberts, John P. Overington, Daniel Domine
2016 J jnl
Want Drugs? Use Python.
CoRR
Michal Nowotka, George Papadatos, Mark Davies, Nathan Dedman, Anne Hersey
2015 J jnl
ADME SARfari: comparative genomics of drug metabolizing systems.
Bioinform.
Mark Davies, Nathan Dedman, Anne Hersey, George Papadatos, Matthew D. Hall, Lourdes Cucurull-Sanchez, Phil Jeffrey, Samiul Hasan, Peter J. Eddershaw, John P. Overington
2015 J jnl
Activity, assay and target data curation and quality in the ChEMBL database.
J. Comput. Aided Mol. Des.
George Papadatos, Anna Gaulton, Anne Hersey, John P. Overington
2015 J jnl
ChEMBL web services: streamlining access to drug discovery data and utilities.
Nucleic Acids Res.
Mark Davies, Michal Nowotka, George Papadatos, Nathan Dedman, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, John P. Overington
2015 J jnl
Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents.
J. Cheminformatics
Stefan Senger, Luca Bartek, George Papadatos, Anna Gaulton
2015 — conf
Semantic-Web Access to Patent Annotations.
SWAT4LS
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
2014 J jnl
A document classifier for medicinal chemistry publications trained on the ChEMBL corpus.
J. Cheminformatics
George Papadatos, Gerard J. P. van Westen, Samuel Croset, Rita Santos, Simone Trubian, John P. Overington
2014 J jnl
The ChEMBL bioactivity database: an update.
Nucleic Acids Res.
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
2014 J jnl
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.
J. Cheminformatics
Jon Chambers, Mark Davies, Anna Gaulton, George Papadatos, Anne Hersey, John P. Overington
2014 J jnl
myChEMBL: a virtual machine implementation of open data and cheminformatics tools.
Bioinform.
Rodrigo Ochoa, Mark Davies, George Papadatos, Francis Atkinson, John P. Overington
2013 J jnl
ChEMBLSpace - a graphical explorer of the chemogenomic space covered by the ChEMBL database.
Bioinform.
Nikolas Fechner, George Papadatos, David A. Evans, John Richard Morphy, Suzanne Clare Brewerton, David A. Thorner, Michael J. Bodkin
2013 J jnl
Target Prediction for an Open Access Set of Compounds Active against
PLoS Comput. Biol.
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
2010 J jnl
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity.
J. Chem. Inf. Model.
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
2009 J jnl
Analysis of Neighborhood Behavior in Lead Optimization and Array Design.
J. Chem. Inf. Model.
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
2007 J jnl
Evaluation of machine-learning methods for ligand-based virtual screening.
J. Comput. Aided Mol. Des.
Beining Chen, Robert F. Harrison, George Papadatos, Peter Willett, David J. Wood, Xiao Qing Lewell, Paulette A. Greenidge, Nikolaus Stiefl