List of works - George Papadatos

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

scientific article (publication date: December 2014)

A large-scale crop protection bioassay data set

scientific article

ADME SARfari: comparative genomics of drug metabolizing systems.

scientific article published on 8 January 2015

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

scientific article

Analysis of neighborhood behavior in lead optimization and array design

scientific article published in February 2009

Beyond the Hype: Deep Neural Networks Outperform Established Methods Using A ChEMBL Bioactivity Benchmark Set

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

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

scientific article

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

scientific article published on 20 December 2012

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

scientific article published on 5 January 2007

In silico applications of bioisosterism in contemporary medicinal chemistry practice

Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity

scientific article

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

scientific article (publication date: December 2015)

Mining for Context-Sensitive Bioisosteric Replacements in Large Chemical Databases

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

Mycobacterial dihydrofolate reductase inhibitors identified using chemogenomic methods and in vitro validation

scientific article

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

scientific article (publication date: July 2016)

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

scientific article published on 14 September 2016

Optimal Piecewise Linear Regression Algorithm for QSAR Modelling

scientific article published on 24 September 2018

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

scientific article

Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery

scientific article

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

scientific article

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition

scientific article

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

scientific article

Target prediction for an open access set of compounds active against Mycobacterium tuberculosis

scientific article (publication date: 2013)

The ChEMBL bioactivity database: an update

scientific article (publication date: 2014)

The ChEMBL database in 2017

scientific article

The ChEMBL database: a taster for medicinal chemists

scientific article published in March 2014

USING CHEMOINFORMATICS TOOLS TO ANALYZE CHEMICAL ARRAYS IN LEAD OPTIMIZATION

Unexplored therapeutic opportunities in the human genome

scientific article published on 23 March 2018

Unexplored therapeutic opportunities in the human genome.

scientific article published on 23 February 2018

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

scientific article (publication date: December 2014)

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

scientific article published on 2 August 2016

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

scientific article (publication date: 15 January 2014)

List of works by George Papadatos

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

A large-scale crop protection bioassay data set

ADME SARfari: comparative genomics of drug metabolizing systems.

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

Analysis of neighborhood behavior in lead optimization and array design

Beyond the Hype: Deep Neural Networks Outperform Established Methods Using A ChEMBL Bioactivity Benchmark Set

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

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

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

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

In silico applications of bioisosterism in contemporary medicinal chemistry practice

Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity

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

Mining for Context-Sensitive Bioisosteric Replacements in Large Chemical Databases

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

Mycobacterial dihydrofolate reductase inhibitors identified using chemogenomic methods and in vitro validation

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

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

Optimal Piecewise Linear Regression Algorithm for QSAR Modelling

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

Release of 50 new, drug-like compounds and their computational target predictions for open source anti-tubercular drug discovery

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

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition

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

Target prediction for an open access set of compounds active against Mycobacterium tuberculosis

The ChEMBL bioactivity database: an update

The ChEMBL database in 2017

The ChEMBL database: a taster for medicinal chemists

USING CHEMOINFORMATICS TOOLS TO ANALYZE CHEMICAL ARRAYS IN LEAD OPTIMIZATION

Unexplored therapeutic opportunities in the human genome

Unexplored therapeutic opportunities in the human genome.

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

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

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