High-throughput and in silico techniques in drug metabolism and pharmacokinetics

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 quantitaive 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.