In Silico ADMET Traffic Lights as a Tool for the Prioritization of HTS Hits
ChemMedChem2006Vol. 1(11), pp. 1229–1236
Citations Over TimeTop 23% of 2006 papers
Mario Lobell, Martin Hendrix, Berthold Hinzen, Jörg Keldenich, Heinrich Meier, Carsten Schmeck, Rudolf Schohe-Loop, Tobias Wunberg, Alexander Hillisch
Abstract
The need for in silico 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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