George Papadatos

发表

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition

Julie Clark, Andreas Verras, Chris L. Waller, 2017, J. Chem. Inf. Model..

A large-scale crop protection bioassay data set

George Papadatos, John P. Overington, Mark Davies, 2015, Scientific Data.

Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents

George Papadatos, Anna Gaulton, Stefan Senger, 2015, Journal of Cheminformatics.

Analysis of Neighborhood Behavior in Lead Optimization and Array Design

Visakan Kadirkamanathan, George Papadatos, Peter Willett, 2009, J. Chem. Inf. Model..

ADME SARfari: comparative genomics of drug metabolizing systems

Samiul Hasan, George Papadatos, John P. Overington, 2015, Bioinform..

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus

George Papadatos, Gerard J. P. van Westen, John P. Overington, 2014, Journal of Cheminformatics.

UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers

George Papadatos, John P. Overington, Mark Davies, 2014, Journal of Cheminformatics.

Optimal Piecewise Linear Regression Algorithm for QSAR Modelling

George Papadatos, Sophia Tsoka, Jonathan Cardoso-Silva, 2018, Molecular informatics.

The ChEMBL database in 2017

George Papadatos, Andrew R. Leach, Prudence Mutowo-Meullenet, 2016, Nucleic Acids Res..

Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles

Julie Clark, George Papadatos, Jeremy N. Burrows, 2016, ACS central science.

USING CHEMOINFORMATICS TOOLS TO ANALYZE CHEMICAL ARRAYS IN LEAD OPTIMIZATION

Peter Willett, George Papadatos, Peter Willett, 2013 .

Activity, assay and target data curation and quality in the ChEMBL database

George Papadatos, John P. Overington, Anne Hersey, 2015, Journal of Computer-Aided Molecular Design.

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set

George Papadatos, Gerard J. P. van Westen, Adriaan P. IJzerman, 2017, bioRxiv.

SureChEMBL: a large-scale, chemically annotated patent document database

George Papadatos, John P. Overington, Mark Davies, 2015, Nucleic Acids Res..

ChEMBL Beaker: A Lightweight Web Framework Providing Robust and Extensible Cheminformatics Services

George Papadatos, John P. Overington, Mark Davies, 2014 .

Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound–Kinase Activities: A Way toward Selective Promiscuity by Design?

George Papadatos, Gerard J. P. van Westen, John P. Overington, 2016, J. Chem. Inf. Model..

Want Drugs? Use Python pdf

George Papadatos, Mark Davies, Anne Hersey, 2016, ArXiv.

Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosis

Marc A. Martí-Renom, George Papadatos, Vinod Kumar, 2013, PLoS Comput. Biol..

ChEMBL web services: streamlining access to drug discovery data and utilities

George Papadatos, John P. Overington, Mark Davies, 2015, Nucleic Acids Res..

Semantic-Web Access to Patent Annotations

George Papadatos, John P. Overington, Stian Soiland-Reyes, 2015, SWAT4LS.

Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity

Visakan Kadirkamanathan, George Papadatos, Peter Willett, 2010, J. Chem. Inf. Model..

Evaluation of machine-learning methods for ligand-based virtual screening

George Papadatos, Peter Willett, Robert F. Harrison, 2007, J. Comput. Aided Mol. Des..

ChEMBLSpace - a graphical explorer of the chemogenomic space covered by the ChEMBL database

George Papadatos, David A. Evans, David A. Thorner, 2013, Bioinform..

The ChEMBL bioactivity database: an update

George Papadatos, John P. Overington, Mark Davies, 2013, Nucleic Acids Res..

MyChEMBL: A Virtual Platform for Distributing Cheminformatics Tools and Open Data

George Papadatos, Gerard J. P. van Westen, John P. Overington, 2014, Challenges.

myChEMBL: a virtual machine implementation of open data and cheminformatics tools

George Papadatos, John P. Overington, Mark Davies, 2014, Bioinform..

Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach

George Papadatos, John P. Overington, Tom L. Blundell, 2017, Front. Pharmacol..

Unexplored therapeutic opportunities in the human genome

Anton Simeonov, Christian von Mering, Tudor I. Oprea, 2018, Nature Reviews Drug Discovery.

Unexplored therapeutic opportunities in the human genome

Anton Simeonov, Christian von Mering, Tudor I. Oprea, 2018, Nature Reviews Drug Discovery.

Patterns of database citation in articles and patents indicate long-term scientific and industry value of biological data resources

George Papadatos, Alex Bateman, Sameer Velankar, 2016, F1000Research.

Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond

Manuel Llinás, George Papadatos, Sundari Suresh, 2016, PLoS pathogens.

Screening and hit evaluation of a chemical library against blood-stage Plasmodium falciparum

George Papadatos, Paul Willis, Jeremy N Burrows, 2014, Malaria Journal.

Mycobacterial Dihydrofolate Reductase Inhibitors Identified Using Chemogenomic Methods and In Vitro Validation

George Papadatos, John P. Overington, Grace Mugumbate, 2015, PloS one.