Roy Kunal, Mitra Indrani
Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.
Curr Comput Aided Drug Des. 2012 Jun;8(2):135-58. doi: 10.2174/157340912800492366.
Over the last two decades, a great deal of research has been oriented towards determination of correlation between molecular structures and a variety of responses exhibited by such molecules. Extensive attempts have been made to quantitatively determine the influence of structural fragments on the property profile of molecules through the development of quantitative structure-activity/property/toxicity relationship (QSAR/QSPR/QSTR) models based on regression analysis using different descriptors. Among all descriptors, the topological ones constitute an essential class encoding the crucial structural fragments governing the activity/property or toxicity data of the molecules. To better indicate the important topological features and molecular fragments mediating a particular response, Kier and Hall developed the electrotopological state atom (E-state) indices in the early 90s. The ability to encode the topology and electronic environment of molecular fragments in unison portrayed the E-state indices as an indispensable tool in the field of QSAR/QSPR/QSTR studies. This review looks back at different applications of E-state indices in the field of quantitative analysis of molecular properties as a function of their structures for diverse groups of molecules with vivid range of response parameters. The studies summarized here would help to understand potential of the E-state indices to identify the structural attributes responsible for various responses of the molecules. Although the present review includes most of the important researches carried out employing E-state parameters as the major group of descriptors over the last 15 years, the search is not exhaustive one. Apart from the studies reviewed here, several other researches have also been performed where the E-state indices have been engaged in association with several other descriptors to determine the influential molecular fragments for various endpoints.
在过去二十年中，大量研究致力于确定分子结构与这些分子所表现出的各种反应之间的相关性。人们进行了广泛尝试，通过基于回归分析并使用不同描述符开发定量构效/构性/构毒关系（QSAR/QSPR/QSTR）模型，来定量确定结构片段对分子性质概况的影响。在所有描述符中，拓扑描述符构成了一个重要类别，它编码了决定分子活性/性质或毒性数据的关键结构片段。为了更好地表明介导特定反应的重要拓扑特征和分子片段，基尔（Kier）和霍尔（Hall）在20世纪90年代初开发了电子拓扑状态原子（E态）指数。E态指数能够同时编码分子片段的拓扑结构和电子环境，这使其成为QSAR/QSPR/QSTR研究领域中不可或缺的工具。这篇综述回顾了E态指数在分子性质定量分析领域的不同应用，这些应用是针对具有不同响应参数范围的各类分子，作为其结构的函数。这里总结的研究将有助于理解E态指数识别导致分子各种反应的结构属性的潜力。尽管本综述涵盖了过去15年中以E态参数作为主要描述符组进行的大部分重要研究，但搜索并不详尽。除了这里综述的研究之外，还进行了其他一些研究，其中E态指数与其他几个描述符结合使用，以确定影响各种终点的分子片段。
