Vijay K Gombar

Per- and poly-fluoroalkyl substances (PFAS) are emerging contaminants of concern because of their wide use, persistence, and potential to be hazardous to both humans and the environment. Several PFAS have...

Molecular structure-based predictive models provide a proven alternative to costly and inefficient animal testing. However, due to a lack of interpretability of predictive models built with abstract molecular descriptors they...

Reliable prediction of two fundamental human pharmacokinetic (PK) parameters, systemic clearance (CL) and apparent volume of distribution (Vd), determine the size and frequency of drug dosing and are at the...

The current risk assessment approach for addressing the safety of very small concentrations of genotoxic impurities (GTIs) in drug substances is the threshold of toxicological concern (TTC). The TTC is...

A quantitative structure-activity relationship (QSAR) model has been developed to predict whether a given compound is a P-glycoprotein (Pgp) substrate or not. The training set consisted of 95 compounds classified...

Computational ADME (absorption, distribution, metabolism, and excretion) models may be used early in the drug discovery process in order to flag drug candidates with potentially problematic ADME profiles. We report...

Drug discovery is a long, arduous process broadly grouped into disease target identification, target validation, high-throughput identification of "hits" and "leads", lead optimization, and pre-clinical and clinical evaluation. Each area...