KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries.
作者信息
Saubern Simon, Guha Rajarshi, Baell Jonathan B
机构信息
CSIRO Materials Science & Engineering, Bag 10, Clayton South MDC, VIC 3169, Australia.
NIH Center for Translational Therapeutics, Rockville, Maryland 20850, USA.
出版信息
Mol Inform. 2011 Oct;30(10):847-50. doi: 10.1002/minf.201100076. Epub 2011 Aug 4.
PMID:27468104
Abstract
摘要
Zotero 插件