作为化学相似性标准的雷尼散度

Rényi's divergence as a chemical similarity criterion.

作者信息

Flores-Gallegos N

机构信息

Centro Universitario de los Valles, Universidad de Guadalajara, Carretera Guadalajara - Ameca Km. 45.5, C.P. 46600 Ameca, Jalisco Mexico.

出版信息

J Math Chem. 2022;60(1):239-254. doi: 10.1007/s10910-021-01307-6. Epub 2021 Nov 22.

DOI:10.1007/s10910-021-01307-6

PMID:34840396

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8607974/

Abstract

In this work, a new version of Rényi's divergence is presented. The expression obtained is used as a tool to identify molecules that could share some chemical or structural properties, and a data basis set of 1641 molecules is used in this study. Our results suggest that this new form of Rényi divergence could be a useful tool that will eventually permit complementary studies in which the main goal is to obtain molecules with similar properties.

摘要

在这项工作中，提出了一种新版本的雷尼散度。所得到的表达式被用作识别可能具有某些化学或结构性质的分子的工具，本研究使用了一个包含1641个分子的数据集。我们的结果表明，这种新形式的雷尼散度可能是一种有用的工具，最终将有助于进行以获得具有相似性质的分子为主要目标的补充研究。