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

Simon Saubern¹, Rajarshi Guha², 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.

Simon Saubern et al. Mol Inform. 2011 Oct.

. 2011 Oct;30(10):847-50.

doi: 10.1002/minf.201100076. Epub 2011 Aug 4.

Simon Saubern¹, Rajarshi Guha², Jonathan B Baell^{3

4}

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.

No abstract available

Keywords: Chemoinformatics; Drug discovery; High-throughput screening; Virtual screening.

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