A series of models for the systematic ADMET evaluation of drug candidate molecules. Models include blood-brain barrier penetration; inhibition and substrate affinity for CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4, and pgp; F 20% and F 30% bioavailability; human intestinal absorption; Ames mutagenicity; skin sensitization; plasma protein binding; volume distribution; LD50 of acute toxicity; human hepatotoxicity; hERG blocking; clearance; half-life; Papp (caco-2 permeability); LogD distribution coefficient; and LogS solubility.
eos2re5
admetlab
Compound
Single
Classification, Regression
Experimental value
Float
List
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