High-Throughput Pharmacokinetics for Drug Discovery
Keywords: ADMET, CYP, P450, pKa, QSAR, solubilitySoftware: ADMET Predictor®, GastroPlus®Conference: QSARDivision: Simulations Plus
Outline
- Many Key Properties Can be Estimated Individually in silico
- Acid/base dissociation constants (pKa ’s) & ionization
- Solubility and tendency to supersaturate
- Lipophilicity
- Intestinal permeability
- quantitative: passive permeability & local models
- qualitative: susceptibility to active uptake or efflux on transporters
- Metabolism
- quantitative: cytochrome P450 (CYP) clearance & local models
- qualitative: glucuronidation & glutathione conjugation
- Binding to plasma proteins, to red blood cells & within tissues
18th International Conference on QSAR in Environmental and Health Sciences, June 11-15, 2018, Bled, Slovenia
By Robert D. Clark, Pankaj R. Daga and Robert Fraczkiewicz
