Spotting and designing promiscuous ligands for drug discovery

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

(2015) George Papadatos et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

An Aggregation Advisor for Ligand Discovery

(2015) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chemography of Natural Product Space

(2015) Tomoyuki Miyao et al.   PLANTA MEDICA

Quantification of frequent-hitter behavior based on historical high-throughput screening data

(2014) J Willem M Nissink et al.   Future Medicinal Chemistry

The essential roles of chemistry in high-throughput screening triage

(2014) Jayme L Dahlin et al.   Future Medicinal Chemistry

Chemistry: Chemical con artists foil drug discovery

(2014) Jonathan Baell et al.   NATURE

Revealing the macromolecular targets of complex natural products

(2014) Daniel Reker et al.   Nature Chemistry

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

(2014) D. Reker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Finding novel pharmaceuticals in the systems biology era using multiple effective drug targets, phenotypic screening and knowledge of transporters: where drug discovery went wrong and how to fix it

(2013) Douglas B. Kell   FEBS Journal

Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for ‘Orphan’ Molecules

(2013) Michael Reutlinger et al.   Molecular Informatics

DrugBank 4.0: shedding new light on drug metabolism

(2013) Vivian Law et al.   NUCLEIC ACIDS RESEARCH

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Cleavage Entropy as Quantitative Measure of Protease Specificity

(2013) Julian E. Fuchs et al.   PLoS Computational Biology

The Medicinal Chemist’s Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates

(2011) Stephen D. Roughley et al.   JOURNAL OF MEDICINAL CHEMISTRY

TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico

(2011) Calvin Yu-Chian Chen   PLoS One

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

Promiscuous drugs as therapeutics for chemokine receptors

(2009) Richard Horuk   EXPERT REVIEWS IN MOLECULAR MEDICINE

A Quantitative Index of Substrate Promiscuity†

(2007) Abhinav Nath et al.   BIOCHEMISTRY