基于使用兰迪奇型图论不变量的摩尔折射度划分的分子描述符。
Molecular descriptor based on a molar refractivity partition using Randic-type graph-theoretical invariant.
作者信息
Padrón J A, Carrasco R, Pellón R F
机构信息
Pharmaceutical Chemistry Center, Calle 200 y 21, Atabey, Playa, La Habana, Cuba.
出版信息
J Pharm Pharm Sci. 2002 Sep-Dec;5(3):258-66.
PURPOSE
Development of a novel semi-empirical descriptor (MR(chi) for molecular modelling.
METHOD
The index is based on a molar refractivity partition using Randictype graph-theoretical invariant.
RESULTS
This hybrid index describes not only the London dispersive forces in a ligand fragment related to the molar refractivity but also structural features of the molecule It is also applicable in Quantitative Structure-Activity Relationship (QSAR) and Quantitative Structure-Property Relationship (QSPR) studies.
CONCLUSIONS
The method is convenient and can discriminate between isomers.
目的
开发一种用于分子建模的新型半经验描述符（MR(chi)）。
方法
该指数基于使用兰迪奇型图论不变量的摩尔折射度划分。
结果
这种混合指数不仅描述了与摩尔折射度相关的配体片段中的伦敦色散力，还描述了分子的结构特征。它也适用于定量构效关系（QSAR）和定量构性关系（QSPR）研究。
结论
该方法简便易行，能够区分异构体。
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