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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.