In Silico ADMET Traffic Lights as a Tool for the Prioritization of HTS Hits

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, publishe...

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Published inChemMedChem Vol. 1; no. 11; pp. 1229 - 1236
Main Authors Lobell, Mario, Hendrix, Martin, Hinzen, Berthold, Keldenich, Jörg, Meier, Heinrich, Schmeck, Carsten, Schohe-Loop, Rudolf, Wunberg, Tobias, Hillisch, Alexander
Format Journal Article
LanguageEnglish
Published Weinheim WILEY-VCH Verlag 01.11.2006
WILEY‐VCH Verlag
Subjects
computer chemistry
Drug Design
hit to lead
in silico ADMET
medicinal chemistry
Molecular Structure
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Summary: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. In silico ADMET traffic lights and the in silico oral PhysChem score are introduced as part of a data‐driven hit‐selection process. The output of these in silico tools is easy to interpret due to the intuitive traffic light color scheme (shown) and a scoring system in the convenient range of 0–10.
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ISSN:1860-7179
1860-7187
DOI:10.1002/cmdc.200600168