Can the Internet help to meet the challenges in ADME and e-ADME?
The high-throughput screening (HTS) of large proprietary compound collections and combinatorial libraries has put an increased pressure on getting 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 are now available or under development in high(er) throughput modus. In addition progress has been made in in silico methods using various QSAR and modeling techniques using a range of recently introduced descriptors tailored to e-ADME. These approaches are promising as a filter for virtual libraries to decide on synthesis as well as in the selection of compounds for acquisition and screening. This paper will discuss a number of Internet resources relevant to ADME studies and predictions. We have focused on areas related to metabolism including metabolic pathways and P450 metabolism, transporters, bioavailability and absorption, pharmacokinetics and pharmacodynamics, molecular properties and tools for data analysis.
Van de Waterbeemd
H
H
Pfizer Global Research and Development, PDM, Department of Drug Metabolism, Sandwich, Kent, UK. han_waterbeemd@sandwich.pfizer.com
De Groot
M
M
D000327:Adsorption; D001682:Biological Availability; D003577:Cytochrome P-450 Enzyme System / Q000494:pharmacology*; D007255:Information Services; D020407:Internet; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000378:metabolism*; D010599:Pharmacokinetics; D010600:Pharmacology; D013329:Structure-Activity Relationship
D004364:Pharmaceutical Preparations; D003577:Cytochrome P-450 Enzyme System