Prediction of Chameleonic Efficiency

Abstract

<p>Prediction of chameleonic properties from environment-dependent conformational ensembles generated by molecular dynamics in explicit solvent is presented. This methodology yields predictive models of overall polarity (experimentally determined EPSA) and hydrogen bond donor exposure (experimentally measured <i>delta</i> log <i>P</i><sub>oct-tol</sub>) for 24 FDA-approved drug molecules. Two quantitative indices of chameleonic efficiency are introduced to aid drug designers striving to combine sufficient permeability and solubility.</p>