title: Computational chemistry as an integral component of lead generation.
abstract: From library shaping to ADME-Tox prediction via virtual screening, computational chemistry is an integral component of Lead Generation. It provides a series of tools that help focusing on compounds with a balanced pharmacodynamic and ADME-Tox profile together with a high potential to optimize potency and selectivity.
authors: F. Hoffmann-La Roche Ltd Pharmaceuticals Division, Basel, Switzerland. olivier.roche@roche.com
authors: Olivier
authors: O
authors: Roche
authors: Wolfgang
authors: W
authors: Guba
mesh_terms: D016000:Cluster Analysis; D019295:Computational Biology; D004353:Drug Evaluation, Preclinical; D064420:Drug-Related Side Effects and Adverse Reactions; D006801:Humans; D019151:Peptide Library; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D010599:Pharmacokinetics; D013329:Structure-Activity Relationship; D013678:Technology, Pharmaceutical / Q000379:methods* / Q000639:trends
chemical_list: D019151:Peptide Library; D004364:Pharmaceutical Preparations