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Robert V. Swift and Rommie E. Amaro Back to the Future: Can Physical Models of Passive Membrane Permeability Help Reduce Drug Candidate Attrition and Move Us Beyond QSPR? Chemical Biology & Drug Design 81

Version of Record online: 17 DEC 2012 | DOI: 10.1111/cbdd.12074

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It is widely recognized that ADMET (adsorption, distribution, metabolism, excretion – toxicology) liabilities kill the majority of drug candidates that progress to clinical trials. The development of computational models to predict small molecule membrane permeability is therefore of considerable scientific and public health interest. Here, we review the current state of the art in physical models for passive membrane permeability prediction, and present a prospective look at promising new directions for all-atom approaches.

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