Integrating molecular design resources within modern drug discovery research: the Roche experience.
Various computational disciplines, such as cheminformatics, ADME modeling, virtual screening, chemogenomics search strategies and classic structure-based design, should be seen as one multifaceted discipline contributing to the early drug discovery process. Although significant resources enabling these activities have been established, their true integration into daily research should not be taken for granted. This article reviews value-adding activities from target assessment to lead optimization, and highlights the technical and process-related aspects that can be considered essential for performance and alignment within the research organization.
Stahl
Martin
M
F. Hoffmann -- La Roche Ltd, Pharmaceuticals Division, PRBD-CM, CH-4070 Basel, Switzerland. martin.stahl@roche.com
Guba
Wolfgang
W
Kansy
Manfred
M
D000818:Animals; D035843:Biomedical Research; D020650:Combinatorial Chemistry Techniques; D019295:Computational Biology; D017076:Computer-Aided Design; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods; D023281:Genomics; D006801:Humans; D008954:Models, Biological; D008958:Models, Molecular; D018511:Systems Integration; D013678:Technology, Pharmaceutical