Mining small-molecule screens to repurpose drugs

Chem2Bio2RDF: a semantic framework for linking and data mining chemogenomic and systems chemical biology data

(2010) Bin Chen et al.   BMC BIOINFORMATICS

Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties

(2010) R. R. Gupta et al.   DRUG METABOLISM AND DISPOSITION

Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation

(2010) Hanna Geppert et al.   Journal of Chemical Information and Modeling

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

The (un)targeted cancer kinome

(2010) Oleg Fedorov et al.   Nature Chemical Biology

WENDI: A tool for finding non-obvious relationships between compounds and biological properties, genes, diseases and scholarly publications

(2010) Qian Zhu et al.   Journal of Cheminformatics

Navigating structure–activity landscapes

(2009) Jürgen Bajorath et al.   DRUG DISCOVERY TODAY

Novel web-based tools combining chemistry informatics, biology and social networks for drug discovery

(2009) Moses Hohman et al.   DRUG DISCOVERY TODAY

The value of drug repositioning in the current pharmaceutical market

(2009) E.L. Tobinick   DRUG NEWS & PERSPECTIVES

Enhanced HTS Hit Selection via a Local Hit Rate Analysis

(2009) Bruce A. Posner et al.   Journal of Chemical Information and Modeling

Influence Relevance Voting: An Accurate And Interpretable Virtual High Throughput Screening Method

(2009) S. Joshua Swamidass et al.   Journal of Chemical Information and Modeling

ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)

(2009) Wendy A. Warr   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Using Biological Performance Similarity To Inform Disaccharide Library Design

(2009) Tetsuya Tanikawa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

A crowdsourcing evaluation of the NIH chemical probes

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

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

Large scale study of multiple-molecule queries

(2009) Ramzi J Nasr et al.   Journal of Cheminformatics

IDMap: facilitating the detection of potential leads with therapeutic targets

(2008) S. Ha et al.   BIOINFORMATICS

Random Reduction in Fingerprint Bit Density Improves Compound Recall in Search Calculations Using Complex Reference Molecules

(2008) Yuan Wang et al.   Chemical Biology & Drug Design

Cinfony – combining Open Source cheminformatics toolkits behind a common interface

(2008) Noel M O'Boyle et al.   Chemistry Central Journal

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

(2008) Noel M O'Boyle et al.   Chemistry Central Journal

Structure−Activity Landscape Index:  Identifying and Quantifying Activity Cliffs

(2008) Rajarshi Guha et al.   Journal of Chemical Information and Modeling

Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices

(2008) Mathias Wawer et al.   JOURNAL OF MEDICINAL CHEMISTRY

Combined treatment with statins and aminobisphosphonates extends longevity in a mouse model of human premature aging

(2008) Ignacio Varela et al.   NATURE MEDICINE

Prodrugs: design and clinical applications

(2008) Jarkko Rautio et al.   NATURE REVIEWS DRUG DISCOVERY

DrugBank and its relevance to pharmacogenomics

(2008) David S Wishart   PHARMACOGENOMICS