【摘要】 在分子图邻接矩阵的基础上,定义并计算了TIBO类衍生物原子的点价值iδ,利用图论方法建构了新的分子连接性指数mE,基于多元回归技术发展了对TIBO类衍生物药物的活性参数作出精确估算的定量结构-活性相关关系,得到的多元回归方程为:P=-274.563 80E-1+65.530 61E-1-149.681 6Jx-’1+26.084 7计算结果表明,抗H IV-1活性参数的计算值和实验值的一致性令人满意。更多还原

【Abstract】 Atomic characteristic value δ_i of TIBO reverse transcriptase inhibitors were defined and calculated,then we calculated them by graph theory method to acquire a now molecular connectivity index ^mE based on the adjacency matrix.QSAR for estimating reactivity parameter of TIBO derivative were developed based on multiple regression,the multiple regression equations were proposed as follows:P=-274.563 8 ⁰E^-1+65.530 6 ¹E^-1-149.681 6 J^-1_x’+26.084 7.The calculated results showed that the calculated reactivity parameter of 20 Anti-HIV-1 Inhibitors were in good agreement with the experimental data.更多还原