将电子密度临界点用作基于化学功能的药理学配体简化表示形式。

Use of electron density critical points as chemical function-based reduced representations of pharmacological ligands.

作者信息

Binamé John, Meurice Nathalie, Leherte Laurence, Glasgow Janice, Fortier Suzanne, Vercauteren Daniel P

机构信息

Laboratoire de Physico-Chimie Informatique, Facultés Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium.

出版信息

J Chem Inf Comput Sci. 2004 Jul-Aug;44(4):1394-401. doi: 10.1021/ci034157x.

DOI:10.1021/ci034157x

PMID:15272847

Abstract

In this paper, we propose a reduced representation of molecules of pharmacological interest based on their chemical functions. The proposed representations of the molecules are obtained by a topological analysis of their electron density maps at medium resolution, leading to graphs of critical points. The distribution of the different types of critical points are compared at various levels of resolution for a training set of 22 molecules in order to define the optimal resolution level leading to the best representation of the various chemical functions. The reduced representations can in the future be used for molecular similarity research and pharmacophore proposals.

摘要

在本文中，我们基于具有药理活性的分子的化学功能，提出了一种简化表示方法。通过对中等分辨率下分子的电子密度图进行拓扑分析，得到临界点图，从而获得分子的提议表示。为了确定能最佳表示各种化学功能的最佳分辨率水平，对22个分子的训练集在不同分辨率水平下比较了不同类型临界点的分布。这种简化表示未来可用于分子相似性研究和药效团提议。