Recent progress in the computational prediction of aqueous solubility and absorption

Abstract

The computational prediction of aqueous solubility and/or human absorption has been the goal of many researchers in recent years. Such anin silico counterpart to the biopharmaceutical classification system (BCS) would have great utility. This review focuses on recent developments in the computational prediction of aqueous solubility, P-glycoprotein transport, and passive absorption. We find that, while great progress has been achieved, models that can reliably affect chemistry and development are still lacking. We briefly discuss aspects of emerging scientific understanding that may lead to breakthroughs in the computational modeling of these properties.