KNIME workflow to assess PAINS filters in SMARTS format. Comparison of RDKit and indigo cheminformatics libraries

Molecular Informatics

Volumn 30, Issue 10, 2011, Pages 847-850

  Saubern, Simon ^a   Guha, Rajarshi ^b   Baell, Jonathan B ^c,d  

^a CSIRO   (Australia)

^b NATIONAL INSTITUTES OF HEALTH   (United States)

^c WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH   (Australia)

^d UNIVERSITY OF MELBOURNE   (Australia)

Author keywords

Chemoinformatics; Drug discovery; High throughput screening; Virtual screening

Indexed keywords

DRUG PRODUCTS;

CHEMINFORMATICS; CHEMOINFORMATICS; DRUG DISCOVERY; HIGH THROUGHPUT SCREENING; VIRTUAL SCREENING; WORK-FLOWS;

LIBRARIES;

ARTICLE; BIOINFORMATICS; CHEMICAL STRUCTURE; COMPARATIVE STUDY; COMPUTER PROGRAM; DATA ANALYSIS SOFTWARE; FILTER; HIGH THROUGHPUT SCREENING; MOLECULAR LIBRARY; PRIORITY JOURNAL; WORKFLOW;

EID: 80054053488     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201100076     Document Type: Article

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