In silico ADME/Tox: the state of the art.
The field of computational (in silico) ADME/Tox (absorption, distribution, metabolism, excretion, and toxicity) is receiving increased attention due a better appreciation that these molecular properties should be considered earlier in the drug discovery process. This report briefly reviews selected papers presented at the 220th National Meeting of the American Chemical Society, Washington, DC, 20-24 August, 2000, and describes the types of ADME/Tox computational models presented, the results obtained, and relevant recent publications that coincide with the work reported.
Ekins
Sean
S
Lilly Research Laboratories, Eli Lilly and Company, Lilly Corporate Center, Indianapolis, IN 46285-0730, USA. ekins_sean@lilly.com
Rose
John
J
D001682:Biological Availability; D001812:Blood-Brain Barrier; D002463:Cell Membrane Permeability; D003198:Computer Simulation; D004337:Drug Carriers; D015195:Drug Design; D006801:Humans; D007413:Intestinal Mucosa / Q000378:metabolism; D015233:Models, Statistical; D004364:Pharmaceutical Preparations / Q000378:metabolism; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility
D004337:Drug Carriers; D004364:Pharmaceutical Preparations