Journal
JOURNAL OF PHARMACEUTICAL SCIENCES
Volume 92, Issue 2, Pages 360-370Publisher
ELSEVIER SCIENCE INC
DOI: 10.1002/jps.10282
Keywords
CNS drugs; blood-brain barrier penetration; blood-brain partitioning; in silico; log BB prediction; Cerius2; ACD/log D Suite
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The widely distributed software tools Cerius2 and ACD/log D Suite have been used to develop a new method for the prediction of the ratio of concentrations of a drug in the brain and blood (BB, quantified as log BB) from structure. The performances of all known blood-brain partitioning prediction methods are compared to give an up-to-date account on their accuracy, limitations, and usefulness. It is demonstrated that the new log BB prediction method is superior to other methods with regard to low-to-medium throughput log BB prediction, whereas the C2-ADME log BB two-dimensional (2D) method seems to offer the best compromise between speed and accuracy for ultra-high throughput processing of large compound databases for log BB prediction. (C) 2003 Wiley-Liss, Inc. and the American Pharmaceutical Association.
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