Recent advances in the prediction of blood–brain partitioning from molecular structure

✍ Scribed by Mario Lobell; László Molnár; György M. Keserü

• Publisher: John Wiley and Sons
• Year: 2003
• Tongue: English
• Weight: 142 KB
• Volume: 92
• Category: Article
• ISSN: 0022-3549
• DOI: 10.1002/jps.10282

✦ Synopsis

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.