苯磺酰胺类碳酸酐酶抑制剂的定量构效关系研究：基于巴拉班指数的拓扑学方法
QSAR study on benzenesulphonamide carbonic anhydrase inhibitors: topological approach using Balaban index.
作者信息
Thakur Abhilash, Thakur Mamta, Khadikar Padmakar V, Supuran Claudiu T, Sudele Purushottam
机构信息
Department of Chemistry, Bhopal Institute of Technology and Science, Bhopal, India.
出版信息
Bioorg Med Chem. 2004 Feb 15;12(4):789-93. doi: 10.1016/j.bmc.2003.10.058.
QSAR study on benzenesulphonamide carbonic anhydrase inhibitors has been made using the most discriminatory Balaban index (J). The regression analysis has shown that even in monoparametric regression this index gave excellent results. Furthermore, using the combination of the Balaban Index (J) with the first-order Randic connectivity index ((1)chi) and indicator parameters, tremendous improvement in the statistics has been observed. The results are critically discussed on the basis of regression data and cross-validation parameters.
利用最具区分性的巴拉班指数（J）对苯磺酰胺碳酸酐酶抑制剂进行了定量构效关系（QSAR）研究。回归分析表明，即使在单参数回归中，该指数也给出了优异的结果。此外，将巴拉班指数（J）与一阶兰迪奇连接性指数（(1)χ）及指示参数相结合，统计结果有了极大的改善。根据回归数据和交叉验证参数对结果进行了批判性讨论。
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