Correlation of Blood – Brain Penetration Using Structural Descriptorsстатья
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Дата последнего поиска статьи во внешних источниках: 3 декабря 2017 г.
Аннотация: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.