KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries

Growing PAINS in academic drug discovery

(2011) Adrian Whitty   Future Medicinal Chemistry

Probing the Probes: Fitness Factors For Small Molecule Tools

(2010) Paul Workman et al.   CHEMISTRY & BIOLOGY

False Positives in the Early Stages of Drug Discovery

(2010) R. Sink et al.   CURRENT MEDICINAL CHEMISTRY

Cheminformatics approaches to analyze diversity in compound screening libraries

(2010) Lakshmi B Akella et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Apparent activity in high-throughput screening: origins of compound-dependent assay interference

(2010) Natasha Thorne et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

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

Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis

(2010) Sean Ekins et al.   Molecular BioSystems

Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs

(2010) Sean Ekins et al.   MedChemComm

Design of a High Fragment Efficiency Library by Molecular Graph Theory

(2010) Jennifer Venhorst et al.   ACS Medicinal Chemistry Letters