Katritzky Alan R, Kuanar Minati, Slavov Svetoslav, Dobchev Dimitar A, Fara Dan C, Karelson Mati, Acree William E, Solov'ev Vitaly P, Varnek Alexandre
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA.
Bioorg Med Chem. 2006 Jul 15;14(14):4888-917. doi: 10.1016/j.bmc.2006.03.012. Epub 2006 May 11.
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.
使用CODESSA - PRO和ISIDA程序，将113种不同药物分子的实验性血脑分配系数（logBB）与计算得到的结构描述符进行关联，以分别基于分子描述符和片段描述符给出具有统计学意义的定量构效关系（QSAR）模型。CODESSA - PRO的线性相关五描述符模型的相关系数R2 = 0.781，标准差s2 = 0.123。ISIDA的“共识模型”给出的R2 = 0.872，s2 = 0.047。使用40种药物分子的外部测试集的中枢神经系统活性数据成功验证了所开发的模型。
