title: KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries.
authors.affiliation: CSIRO Materials Science & Engineering, Bag 10, Clayton South MDC, VIC 3169, Australia.
authors.forename: Simon
authors.initials: S
authors.lastname: Saubern
authors.affiliation: NIH Center for Translational Therapeutics, Rockville, Maryland 20850, USA.
authors.forename: Rajarshi
authors.initials: R
authors.lastname: Guha
authors.affiliation: The Walter and Eliza Hall Institute of Medical Research, 1G Royal Parade, Parkville, Victoria 3052, Australia. jbaell@wehi.edu.au.|Department of Medical Biology, The University of Melbourne, Parkville, Victoria 3010, Australia. jbaell@wehi.edu.au.
authors.forename: Jonathan B
authors.initials: JB
authors.lastname: Baell
keywords: Chemoinformatics; Drug discovery; High-throughput screening; Virtual screening