Predicting passive transport in silico--history, hype, hope.
The development of computational tools for the prediction of passive transport is reviewed with particular reference to four diverse approaches: the rule-of-5, polar surface area, Volsurf and Abraham's General Solvation Equation. To illustrate the current state of the art, several examples of the application of in silico methods in drug design projects drawn from the recent medicinal chemistry literature are presented. In conclusion, the current challenges facing practitioners of this discipline are outlined and possible directions towards their resolution are suggested.
Clark
David E
DE
Argenta Discovery Ltd., 8/9 Spire Green Centre, Flex Meadow, Harlow, Essex, CM19 5TR, UK. david.clark@argentadiscovery.com
Grootenhuis
Peter D J
PD
D001692:Biological Transport; D015195:Drug Design; D006801:Humans; D008954:Models, Biological; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism; D010599:Pharmacokinetics; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D013678:Technology, Pharmaceutical / Q000379:methods* / Q000639:trends
D004364:Pharmaceutical Preparations