Dark chemical matter as a promising starting point for drug lead discovery

The Impact of Cyclopropane Configuration on the Biological Activity of Cyclopropyl-Epothilones

(2014) Fabienne Z. Gaugaz et al.   ChemMedChem

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

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

The RCSB Protein Data Bank: views of structural biology for basic and applied research and education

(2014) Peter W. Rose et al.   NUCLEIC ACIDS RESEARCH

Toward performance-diverse small-molecule libraries for cell-based phenotypic screening using multiplexed high-dimensional profiling

(2014) M. J. Wawer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Mapping the Cellular Response to Small Molecules Using Chemogenomic Fitness Signatures

(2014) A. Y. Lee et al.   SCIENCE

Biodiversity of small molecules – a new perspective in screening set selection

(2013) Paula M. Petrone et al.   DRUG DISCOVERY TODAY

Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry

(2013) Dagmar Stumpfe et al.   JOURNAL OF MEDICINAL CHEMISTRY

High-resolution chemical dissection of a model eukaryote reveals targets, pathways and gene functions

(2013) Dominic Hoepfner et al.   MICROBIOLOGICAL RESEARCH

PubChem BioAssay: 2014 update

(2013) Yanli Wang et al.   NUCLEIC ACIDS RESEARCH

Rethinking Molecular Similarity: Comparing Compounds on the Basis of Biological Activity

(2012) Paula M. Petrone et al.   ACS Chemical Biology

Matched Molecular Pair Analysis of Small Molecule Microarray Data Identifies Promiscuity Cliffs and Reveals Molecular Origins of Extreme Compound Promiscuity

(2012) Dilyana Dimova et al.   JOURNAL OF MEDICINAL CHEMISTRY

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

InChIKey collision resistance: an experimental testing

(2012) Igor Pletnev et al.   Journal of Cheminformatics

Impact of high-throughput screening in biomedical research

(2011) Ricardo Macarron et al.   NATURE REVIEWS DRUG DISCOVERY

Probing the links between in vitro potency, ADMET and physicochemical parameters

(2011) M. Paul Gleeson et al.   NATURE REVIEWS DRUG DISCOVERY

PubChem's BioAssay Database

(2011) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Structural insight into human variegate porphyria disease

(2010) Xiaohong Qin et al.   FASEB JOURNAL

Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis of 7.9 Million Commercially Available Organic Compounds Provided by 29 Suppliers

(2010) Alexander Chuprina et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

In vitrosafety pharmacology profiling: what else beyond hERG?

(2009) Jacques Hamon et al.   Future Medicinal Chemistry

A crowdsourcing evaluation of the NIH chemical probes

(2009) Tudor I Oprea et al.   Nature Chemical Biology

Pathway Reporter Assays Reveal Small Molecule Mechanisms of Action

(2009) Frederick J. King et al.   Journal of the Association for Laboratory Automation.