共查询到20条相似文献,搜索用时 62 毫秒
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Am指数的扩展与手性化合物的构效关系研究 总被引:6,自引:0,他引:6
构效关系研究中的分子拓扑指数(Am)通常仅代表一个化合物的拓扑特征,所以预测手性化合物活性的能力较差.我们对Am指数进行了扩展,得到eAm指数,并将其应用于手性分子的结构-活性相关研究.结果表明,由手性拓扑指数得到的QSAR模型比传统的拓扑指数有更好的统计和预测手性化合物活性的能力. 相似文献
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3D connectivity indices in QSPR/QSAR studies. 总被引:1,自引:0,他引:1
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Qing‐You Zhang Li‐Zhuang Xu Jing‐Ya Li Dan‐Dan Zhang Hai‐Lin Long Ji‐Yan Leng Lu Xu 《Journal of Chemometrics》2012,26(10):497-508
Chiral compounds are very important in drug development, organic synthesis, materials science, toxicology, or environmental chemistry. Therefore, for creating new drugs, several methods have been suggested in recent years. In several laboratories in the world, some new methods for the derivations of the parameters were constructed and used for studies on quantitative structure–activity/property relationships of chiral molecules. The algorithms reviewed in this paper involve Zargeb group chiral indices, chiral molecular connectivity index, chiral topological charge index, chiral Am index, chiral indices based on the matrixes, chiral indices based on chiral product, conformation‐independent chirality code, conformation‐dependent chirality code, quantitative two‐dimensional chirality degrees of benzenoids, and so on. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
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Marrero-Ponce Y Torrens F Alvarado YJ Rotondo R 《Journal of computer-aided molecular design》2006,20(10-11):685-701
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烃及其衍生物气相色谱保留指数的定量结构相关性研究 总被引:3,自引:0,他引:3
在分子拓扑理论的基础上,定义了原子的价点价δYi,由δYi构建了一个能表征含多重键、杂原子化合物的结构信息价连接性拓扑指数mZY(m=0,1,…,n).发现1ZY与烃及其衍生物的气相色谱保留指数IR有良好的相关性.与其他的指数相比较,新指数的相关性优秀,且新方法还具有计算简单,物理意义明确等优点.对新模型采用Jackknife法予以检验,具有总体稳健性. 相似文献
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Novel atomic-level-based AI topological descriptors: application to QSPR/QSAR modeling 总被引:2,自引:0,他引:2
Ren B 《Journal of chemical information and computer sciences》2002,42(4):858-868
Novel atomic level AI topological indexes based on the adjacency matrix and distance matrix of a graph is used to code the structural environment of each atomic type in a molecule. These AI indexes, along with Xu index, are successfully extended to compounds with heteroatoms in terms of novel vertex degree v(m), which is derived from the valence connectivity delta(v) of Kier-Hall to resolve the differentiation of heteroatoms in molecular graphs. The multiple linear regression (MLR) is used to develop the structure-property/activity models based on the modified Xu and AI indices. The efficiency of these indices is verified by high quality QSPR/QSAR models obtained for several representative physical properties and biological activities of several data sets of alcohols with a wide range of non-hydrogen atoms. The results indicate that the physical properties studied are dominated by molecular size, but other atomic types or groups have small influences dependent on the studied properties. Among all atomic types, -OH groups seem to be most important due to hydrogen-bonding interactions. On the contrary, -OH groups play a dominant role in biological activities studied, although molecular size is also an important factor. These results indicate that both Xu and AI indices are useful model parameters for QSPR/QSAR analysis of complex compounds. 相似文献