Journal
CHEMMEDCHEM
Volume 1, Issue 11, Pages 1229-1236Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cmdc.200600168
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The need for in silica characterization of HTS hit structures as part of a data-driven hit-selection process is demonstrated. A solution is described in the form of an in silico ADMET traffic light and PhysChem scoring system. This has been extensively validated with in-house data at Bayer, published data, and a collection of launched small-molecule oral drugs.
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