Building predictive ADMET models for early decisions in drug discovery.
This review discusses the current challenges facing researchers developing computational models to predict absorption, distribution, metabolism, excretion and toxicity (ADMET) for early drug discovery. The strengths and weaknesses of different modeling approaches are reviewed and a survey of recent strategies to model several key ADMET parameters, including intestinal permeability, blood-brain barrier penetration, metabolism, bioavailability and drug toxicities, is presented.
Rational Discovery LLC, 555 Bryant Street #467, Palo Alto, CA 94301, USA. penzotti@rationaldiscovery.com
Julie E
JE
Penzotti
Gregory A
GA
Landrum
Santosh
S
Putta
D001682:Biological Availability; D001692:Biological Transport; D027682:Cation Transport Proteins / Q000737:chemistry; D015195:Drug Design; D004347:Drug Interactions; D064420:Drug-Related Side Effects and Adverse Reactions; D051638:Ether-A-Go-Go Potassium Channels; D006801:Humans; D008954:Models, Biological; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000378:metabolism; D010599:Pharmacokinetics; D015221:Potassium Channels / Q000737:chemistry; D024642:Potassium Channels, Voltage-Gated
D027682:Cation Transport Proteins; D051638:Ether-A-Go-Go Potassium Channels; C092509:KCNH6 protein, human; D004364:Pharmaceutical Preparations; D015221:Potassium Channels; D024642:Potassium Channels, Voltage-Gated