Development of in silico prediction models to evaluate pharmacokinetic profiles using chemical structure information

Abstract

In the early stages of drug development, prediction of pharmacokinetic profiles of new chemical entities is essential to minimize the risks of potential withdrawals, and computer-aided drug design that predicts ADMET parameters using in silico models has recently attracted attention. In this study, we will introduce predictive models for protein binding and volume of distribution of drugs in humans and brain penetration considering the efflux ratio of P-glycoprotein, which are necessary for integrated pharmacokinetic analysis.