Computer-Aided Drug Design | Pharmacometrics | Computational Chemistry/Biology | Chemical Informatics


ADME-Tox (Absorption, Distribution, Metabolism, Excretion, and Toxicity) is a major reason that leads to attrition of drug candidates. We have developed a set of in silico models for modeling many ADME-Tox properties including human intestine absorption (HIA), human oral bioavailability, aqueous solubility, protein binding, urinary excretion, blood-brain partitioning, AUC etc. We have also developed a novel algorithm to analyze drugs' building blocks. A web toolkit is being developed to predict the ADME-Tox properties with those models for an arbitary molecule.