Correlation of blood-brain penetration using structural descriptors

Abstract

Experimental blood-brain partition coefficients (log BB) for a diverse set of 113 drug molecules are correlated with computed structural descriptors using CODESSA-PRO and ISIDA programs to give statistically significant QSAR models based respectively, on molecular and on fragment descriptors. The linear correlation CODESSA-PRO five-descriptor model has correlation coefficient R2 = 0.781 and standard deviation s2 = 0.123. The 'consensus model' of ISIDA gave R2 = 0.872 and s2 = 0.047. The developed models were successfully validated using the central nervous system activity data of an external test set of 40 drug molecules. © 2006 Elsevier Ltd. All rights reserved.