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Predicting Passive Transport In Silico - History, Hype, Hope

[ Vol. 3 , Issue. 11 ]

Author(s):

David E. Clark and Peter D.J. Grootenhuis   Pages 1193 - 1203 ( 11 )

Abstract:


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 Abrahams 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.

Keywords:

passive transport, computational tools, rule-of-5, polar surface area, general solvation equation

Affiliation:

Argenta Discovery Ltd., 8 / 9 Spire Green Centre, Flex Meadow, Harlow, Essex, CM19 5TR, UK



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