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4H-甲基咪唑苯二氮(?)酮(TIBO)类衍生物是抗爱滋病的一种新药,分子连接性指数是经证明应用广泛、较为成功的一种指数,本文定义并计算了TIBO类衍生物原子的特征值δi,利用量子化学计算方法,建构新的拓扑集成指数G和分子连接性指数mX,基于多元回归技术建立的对TIBO类衍生物药物的油水分配系数,作出精确估算和预测的定量结构-活性相关关系,得到的多元回归方程为:logP=0.782 G-0.1430X+0.2312X-3.829,估算的平均相对误差为2.53%。为了检验模型的稳定性和预测能力,做了留一法交互校验,预测平均相对误差为3.40%。该模型相关系数高,稳定性好,预测能力强。
4H-methylimidazole benzodiazepine (TIBO) derivatives are a new anti-AIDS drug. The molecular connectivity index is an index proved to be widely used and more successful. In this paper, TIBO Derivative atom eigenvalue δi, the new topological integration index G and molecular connectivity index mX are constructed by using quantum chemistry calculation method, and the oil-water partition coefficients of TIBO derivatives are established based on multivariate regression technique to make accurate estimation and prediction The multiple regression equation was logP = 0.782 G-0.1430X + 0.2312X-3.829, and the average relative error was 2.53%. In order to test the stability and predictive ability of the model, a one-method interactive verification method was used to predict the average relative error of 3.40%. The model has high correlation coefficient, good stability and strong predictive ability.