ChEMBL: a large-scale bioactivity database for drug discovery

Anna Gaulton, Louisa J. Bellis, A. Patrícia Bento, +8

Nucleic Acids Research

Drug TargetBioorganic ChemistryHit IdentificationChemical BiologyMedicinal Chemistry +14

The ChEMBL database in 2017

Anna Gaulton, Anne Hersey, Michał Nowotka, +15

Nucleic Acids Research

Drug TargetEngineeringHit IdentificationDatabasesRdf Distribution +19

ChEMBL: towards direct deposition of bioassay data

David Méndez, Anna Gaulton, A. Patrícia Bento, +18

Nucleic Acids Research

Assay DetailsEngineeringBiomolecular ToolBioassay DataDatabases +21

The ChEMBL bioactivity database: an update

A. Patrícia Bento, Anna Gaulton, Anne Hersey, +11

Nucleic Acids Research

Drug TargetHit IdentificationData DownloadsMolecular BiologyChemical Biology +16

Rate-Limited Steps of Human Oral Absorption and QSAR Studies

Yuan H. Zhao, Michael H. Abraham, Joelle Le, +5

Pharmaceutical Research

An open source chemical structure curation pipeline using RDKit

A. Patrícia Bento, Anne Hersey, Eloy Félix, +6

Journal of Cheminformatics

Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure–activity relationship (QSAR) with the Abraham descriptors

Yuan H. Zhao, Joelle Le, Michael H. Abraham, +8

Journal of Pharmaceutical Sciences

Subsequent DerivationGastrointestinal PharmacologyMedicinePhysiologyFood Digestion +8

Open Targets: a platform for therapeutic target identification and validation

Gautier Koscielny, Peter An, Denise Carvalho‐Silva, +52

Nucleic Acids Research

Drug TargetEngineeringBioinformatics DatabaseTarget IdentificationPotential Drug Targets +19

Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach

James A. Platts, Darko Butina, Michael H. Abraham, +1

Journal of Chemical Information and Computer Sciences

Pharos: Collating protein information to shed light on the druggable genome

Ðắc-Trung Nguyễn, Stephen L. Mathias, Cristian Bologa, +27

Nucleic Acids Research

EngineeringStructural BioinformaticsBiomolecular Structure PredictionGeneticsMolecular Biology +22