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.
Lobell
Mario
M
British Biotech Pharmaceuticals, Watlington Road, Oxford OX4 6LY, United Kingdom. mlobell@osip.com
Molnár
László
L
Keserü
György M
GM
D001812:Blood-Brain Barrier; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D005103:Expert Systems; D016014:Linear Models; D016571:Neural Networks, Computer; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism*; D011237:Predictive Value of Tests; D012044:Regression Analysis; D012984:Software; D012995:Solubility; D013329:Structure-Activity Relationship
D004364:Pharmaceutical Preparations