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.
Bodo Junge合作论文数30thomas glaser合作论文数26hansgeorg heine合作论文数25henning sommermeyer合作论文数22Heinrich Meier合作论文数15bernard schmidt合作论文数14Jean De Vry合作论文数13Kerstin Henninger合作论文数13Klaus Urbahns合作论文数12wolfgang hartwig合作论文数11Teunis Schuurman合作论文数11Reilinde Wittka合作论文数11Maarten De Jonge合作论文数10jean marie viktor de vry合作论文数8wolfgang dompert合作论文数8joachim schuhmacher合作论文数8thomas lampe合作论文数8zhan gao合作论文数8Holger Zimmermann合作论文数8Dieter Lang合作论文数8Siegfried Goldmann合作论文数7Peter-Rudolf Seidel合作论文数7Tobias Wunberg合作论文数7Guy Hewlett合作论文数6Ulrich A. K. Betz合作论文数6Jorg Keldenich合作论文数6susanne nikolic合作论文数5Daniela Paulsen合作论文数5Mario Jeske合作论文数5Gerald Kleymann合作论文数5Judith Baumeister合作论文数5Frank Mauler合作论文数5arnold paessens合作论文数4reinhold welker合作论文数4tsei lin合作论文数4frank dittmer合作论文数4Marcus Bauser合作论文数4Franz-Josef Van Der Staay合作论文数Department of Behavioural Pharmacology, Troponwerke4Joerg Keldenich合作论文数4J. Reefschläger合作论文数4Hartmund Wollweber合作论文数4
Alexander Hillisch合作论文数Institute for Molecular Biotechnology Beutenbergstr. 11 D-07745, Jena, Germany4raimund kast合作论文数3friederike stoll合作论文数3otto behner合作论文数3richard t mccarthy合作论文数3achim feurer合作论文数3William Bullock合作论文数3peter nell合作论文数3
