title: In silico ADMET traffic lights as a tool for the prioritization of HTS hits.
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.
authors.affiliation: Bayer HealthCare AG, PH-GDD-EURC-CR, Aprather Weg, 42096 Wuppertal, Germany. mario.lobell@bayerhealthcare.com
authors.forename: Mario
authors.initials: M
authors.lastname: Lobell
authors.forename: Martin
authors.initials: M
authors.lastname: Hendrix
authors.forename: Berthold
authors.initials: B
authors.lastname: Hinzen
authors.forename: Jörg
authors.initials: J
authors.lastname: Keldenich
authors.forename: Heinrich
authors.initials: H
authors.lastname: Meier
authors.forename: Carsten
authors.initials: C
authors.lastname: Schmeck
authors.forename: Rudolf
authors.initials: R
authors.lastname: Schohe-Loop
authors.forename: Tobias
authors.initials: T
authors.lastname: Wunberg
authors.forename: Alexander
authors.initials: A
authors.lastname: Hillisch
mesh_terms: D015195:Drug Design; D015394:Molecular Structure