Chemical Structure Indices in In Silico Molecular Design
Chemical Structure Indices in In Silico Molecular Design
复制标题
计算机分子设计中的化学结构指数
DOI：
--
复制
发表时间：
2008
期刊：
影响因子：
--
通讯作者：
M. Gupta
中科院分区：
文献类型：
--
作者：
Y. Prabhakar;M. Gupta
化学结构指标对化疗药物的设计具有重要的指导作用。这些指标既来自于实验领域，也来自于计算。虽然化合物的实验性质具有实用价值，但计算领域的指标为模拟提供了快速和经济的输入。本文综述了硅分子设计方法中涉及到的物理化学、量子化学、图论、手性指数、柔性描述子、分子指纹和三维化学空间描述子等的生成方法和问题。概述了结构指标在药物设计中的未来前景。
The chemical structure indices have a significant role in providing direction to the design of chemotherapeutic agents. These indices come from the experimental domain as well as through the computations. While the experimental properties of compounds have practical value, the indices from computational domain offer fast and economic inputs to simulations. This review article discusses various methods and issues involved in the generation of physicochemical, quantum chemical, graph theoretical, chirality indices, flexible descriptors, molecular fingerprints and 3D chemical space descriptors etc for in silico molecular design approaches. A futuristic perspective of structural indices in drug design is outlined.