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  • Title: Correlation of blood-brain penetration using structural descriptors.
    Author: Katritzky AR, Kuanar M, Slavov S, Dobchev DA, Fara DC, Karelson M, Acree WE, Solov'ev VP, Varnek A.
    Journal: Bioorg Med Chem; 2006 Jul 15; 14(14):4888-917. PubMed ID: 16697202.
    Abstract:
    Experimental blood-brain partition coefficients (logBB) 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.
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