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.
Penzotti
Julie E
JE
Rational Discovery LLC, 555 Bryant Street #467, Palo Alto, CA 94301, USA. penzotti@rationaldiscovery.com
Landrum
Gregory A
GA
Putta
Santosh
S
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