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

Lobell Mario | Zendy; Hendrix Martin | Zendy; Hinzen Berthold | Zendy; Keldenich Jörg | Zendy; Meier Heinrich | Zendy; Schmeck Carsten | Zendy; SchoheLoop Rudolf | Zendy; Wunberg Tobias | Zendy; Hillisch Alexander | Zendy

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

Author(s) -

Lobell Mario,

Hendrix Martin,

Hinzen Berthold,

Keldenich Jörg,

Meier Heinrich,

Schmeck Carsten,

SchoheLoop Rudolf,

Wunberg Tobias,

Hillisch Alexander

Publication year - 2006

Publication title -

chemmedchem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.817

H-Index - 100

eISSN - 1860-7187

pISSN - 1860-7179

DOI - 10.1002/cmdc.200600168

Subject(s) - in silico , prioritization , computer science , computational biology , selection (genetic algorithm) , process (computing) , biology , artificial intelligence , engineering , genetics , gene , management science , operating system

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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