三维化学结构数据库中相似度搜索的原子映射程序的实现与使用

Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI:10.1016/0898-5529(90)90160-A

Catherine A. Pepperrell , Robin Taylor , Peter Willett

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引用次数: 30

摘要

本文讨论了一种计算输入目标分子与三维化学结构数据库中每个分子之间相似度的方法。一种映射算法被用来识别位于三维空间几何相关体积中心的原子对，每对原子来自被比较的分子。描述了提高基本程序运行时效率的技术，使其可以用于大型三维数据库的相似性搜索，并允许计算各种类型的分子间相似性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Implementation and use of an atom-mapping procedure for similarity searching in databases of 3-D chemical structures

This paper discusses a procedure for calculating the degree of similarity between an input target molecule and each of the molecules in a database of 3-D chemical structures. A mapping algorithm is used to identify pairs of atoms, one from each of the molecules that are being compared, that lie at the centre of geometrically-related volumes of 3-D space. Techniques are described to increase the run-time efficiency of the basic procedure, so that it can be used for similarity searching in large 3-D databases, and to allow a wide range of types of inter-molecular similarity to be calculated.

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