title: Computational methods for the identification and optimisation of high quality leads.
abstract: Lead identification and optimisation have evolved into multidimensional, multidisciplinary and information-driven processes. Herein, we review the contribution of computational chemistry to these processes. We focus on computational approaches developed for modelling biopharmaceutical properties, including in vitro activity, selectivity, absorption, distribution, metabolism, excretion and toxicity. Whenever possible, successful applications are mentioned.
authors.affiliation: Aventis Pharma Deutschland GmbH, DI&A Chemistry, Computational Chemistry, Building G878, D-65926 Frankfurt am Main, Germany. bernard.pirard@aventis.com
authors.forename: Bernard
authors.initials: B
authors.lastname: Pirard
mesh_terms: D000818:Animals; D019295:Computational Biology; D003198:Computer Simulation; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D006801:Humans; D008024:Ligands; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands