KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries
- 4 August 2011
- journal article
- research article
- Published by Wiley in Molecular Informatics
- Vol. 30 (10), 847-850
- https://doi.org/10.1002/minf.201100076
Abstract
No abstract availableKeywords
This publication has 14 references indexed in Scilit:
- The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collectionsBioinformatics, 2011
- Growing PAINS in academic drug discoveryFuture Medicinal Chemistry, 2011
- Using bioinformatics to predict the functional impact of SNVsBioinformatics, 2010
- Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosisMolecular BioSystems, 2010
- Apparent activity in high-throughput screening: origins of compound-dependent assay interferenceCurrent Opinion in Chemical Biology, 2010
- Probing the Probes: Fitness Factors For Small Molecule ToolsCell Chemical Biology, 2010
- New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in BioassaysJournal of Medicinal Chemistry, 2010
- Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugsMedChemComm, 2010
- The Blue Obelisk—Interoperability in Chemical InformaticsJournal of Chemical Information and Modeling, 2006
- The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and BioinformaticsJournal of Chemical Information and Computer Sciences, 2003