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, published data, and a collection of launched small-molecule oral drugs.
Lobell
Mario
M
Bayer HealthCare AG, PH-GDD-EURC-CR, Aprather Weg, 42096 Wuppertal, Germany. mario.lobell@bayerhealthcare.com
Hendrix
Martin
M
Hinzen
Berthold
B
Keldenich
Jörg
J
Meier
Heinrich
H
Schmeck
Carsten
C
Schohe-Loop
Rudolf
R
Wunberg
Tobias
T
Hillisch
Alexander
A
D015195:Drug Design; D015394:Molecular Structure