Good A C
Physical Chemistry Laboratory, Oxford University, UK.
J Mol Graph. 1992 Sep;10(3):144-51, 162. doi: 10.1016/0263-7855(92)80048-i.
The use of electrostatic potential comparisons between molecules for the elucidation of structure activity relationships is now a well-established modeling technique. The Carbo and Hodgkin similarity indices are used extensively to make quantitative comparisons of this nature; yet their roots are found in the overlap of electron density distribution, with both formulas utilizing a product-based numerator. Two new similarity indices are suggested that calculate the electrostatic potential similarity using a difference-based numerator. The form of the new indices allows the creation of additional software functions that enhance the flexibility of similarity calculations and permit the creation of similarity maps. The general properties of these software functions and all indices are discussed and applied to a series of dopamine D2 receptor agonists.
利用分子间静电势比较来阐明构效关系现已成为一种成熟的建模技术。卡尔波（Carbo）和霍奇金（Hodgkin）相似性指数被广泛用于进行此类定量比较；然而，它们的根源在于电子密度分布的重叠，两个公式都使用基于乘积的分子。本文提出了两个新的相似性指数，它们使用基于差值的分子来计算静电势相似性。新指数的形式允许创建额外的软件功能，这些功能增强了相似性计算的灵活性，并允许创建相似性图谱。本文讨论了这些软件功能和所有指数的一般特性，并将其应用于一系列多巴胺D2受体激动剂。
