title: High-throughput and in silico techniques in drug metabolism and pharmacokinetics.
abstract: The high-throughput screening (HTS) of large proprietary compound collections and combinatorial libraries has increased the pressure on gathering pharmacokinetic and drug metabolism data as early as possible. Properties related to absorption, distribution, metabolism and excretion (ADME) can be estimated by a range of in vivo and in vitro methods, most of which are now available or under development in high(er)-throughput modus. In addition, progress has been made in in silico methods using various quantitaTive structure-activity relationship (QSAR) and molecular modeling techniques that employ a range of recently introduced descriptors tailored to e-ADME. These in silico approaches are promising filters for virtual libraries to aid synthesis as well as the selection of compounds for acquisition and screening in the early stages of drug discovery.
authors.affiliation: Pfizer Global Research and Development, PDM, Department of Drug Metabolism, Sandwich, Kent, CT13 9NJ, UK. han_waterbeemd@sandwich.pfizer.com
authors.forename: Han
authors.initials: H
authors.lastname: van de Waterbeemd
mesh_terms: D000042:Absorption; D000818:Animals; D001331:Automation; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D006801:Humans; D066298:In Vitro Techniques; D008954:Models, Biological; D010539:Permeability; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism*; D010599:Pharmacokinetics; D011237:Predictive Value of Tests; D013329:Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations