KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries
Mol Inform
.
2011 Oct;30(10):847-50.
doi: 10.1002/minf.201100076.
Epub 2011 Aug 4.
Authors
Simon Saubern
1
,
Rajarshi Guha
2
,
Jonathan B Baell
3
4
Affiliations
1
CSIRO Materials Science & Engineering, Bag 10, Clayton South MDC, VIC 3169, Australia.
2
NIH Center for Translational Therapeutics, Rockville, Maryland 20850, USA.
3
The Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, Victoria 3052, Australia. jbaell@wehi.edu.au.
4
Department of Medical Biology, The University of Melbourne, Parkville, Victoria 3010, Australia. jbaell@wehi.edu.au.
PMID:
27468104
DOI:
10.1002/minf.201100076
No abstract available
Keywords:
Chemoinformatics; Drug discovery; High-throughput screening; Virtual screening.