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

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.