Journal
QSAR & COMBINATORIAL SCIENCE
Volume 25, Issue 4, Pages 305-309Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/qsar.200510200
Keywords
ADME; drug design; in silico prediction; semi-empirical molecular orbital method; structure-activity relationship
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To predict the ability of drug-like molecules to penetrate the Central Nervous System (CNS), a decision tree was generated. This algorithm was designed to make a straight forward yes/no decision about the permeability of the blood-brain barrier for a given substance, based on the numerical criteria of a large variety of molecular descriptors. The decision tree achieved a prediction accuracy of 96% for the 186 compounds of the training set and 84% for the test set comprising 38 molecules. We found that CNS+drugs are predicted with a higher accuracy (> 94%) than CNS-substances (> 89%).
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