Recent progress in the computational prediction of aqueous solubility and absorption.
The computational prediction of aqueous solubility and/or human absorption has been the goal of many researchers in recent years. Such an in 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.
Computer-Assisted Drug Design, Bristol-Myers Squibb Pharmaceutical Research Institute, Princeton, NJ, USA. stephen.johnson@bms.com
Stephen R
SR
Johnson
Weifan
W
Zheng
D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1 / Q000378:metabolism*; D000042:Absorption / Q000502:physiology; D000818:Animals; D019295:Computational Biology / Q000639:trends*; D006801:Humans; D007408:Intestinal Absorption / Q000502:physiology*; D008954:Models, Biological; D011237:Predictive Value of Tests; D012995:Solubility; D014867:Water / Q000502:physiology*
D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1; D014867:Water