Clare Brian W, Supuran Claudiu T
School of Biomedical and Chemical Science, The University of Western Australia, 35 Stirling Highway, Crawley WA 6009, Australia.
Bioorg Med Chem. 2005 Mar 15;13(6):2197-211. doi: 10.1016/j.bmc.2004.12.055.
A QSAR based almost entirely on quantum theoretically calculated descriptors has been developed for a large and heterogeneous group of aromatic and heteroaromatic carbonic anhydrase inhibitors, using orbital energies, nodal angles, atomic charges, and some other intuitively appealing descriptors. Most calculations have been done at the B3LYP/6-31G* level of theory. For the first time we have treated five-membered rings by the same means that we have used for benzene rings in the past. Our flip regression technique has been expanded to encompass automatic variable selection. The statistical quality of the results, while not equal to those we have had with benzene derivatives, is very good considering the noncongeneric nature of the compounds. The most significant correlation was with charge on the atoms of the sulfonamide group, followed by the nodal orientation and the solvation energy calculated by COSMO and the charge polarization of the molecule calculated as the mean absolute Mulliken charge over all atoms.
基于量子理论计算描述符，已为一大组异构的芳香族和杂芳香族碳酸酐酶抑制剂开发了一种定量构效关系（QSAR），使用轨道能量、节点角、原子电荷以及其他一些直观吸引人的描述符。大多数计算是在B3LYP/6 - 31G*理论水平上进行的。我们首次以过去用于苯环的相同方式处理五元环。我们的翻转回归技术已扩展到包括自动变量选择。考虑到化合物的非同类性质，结果的统计质量虽然不如我们对苯衍生物所得到的结果，但非常好。最显著的相关性是与磺酰胺基团原子上的电荷相关，其次是节点取向以及通过COSMO计算的溶剂化能和作为所有原子上平均绝对穆利肯电荷计算的分子电荷极化。
