Characteristics of computer-generated 3D and related molecular property data for CAS registry substances

Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI:10.1016/0898-5529(90)90163-3

William Fisanick, Kevin P. Cross, Andrew Rusinko III

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引用次数: 14

Abstract

Chemical Abstracts Service (CAS) is exploring approaches for searching on 3D and related molecular property data for CAS Registry substances. This searching includes “fuzzy-match” similarity searching. As the first part of this effort, the 3D coordinates have been generated by the CONCORD program for sample files of Registry substances, including a file of ring system, “framework” substances. In addition, molecular property data such as partial atom charges and ionization potentials have been derived from the corresponding 2D and/or 3D data via computational chemistry programs. Experimental software is being developed to identify, analyze and search various characteristics of 3D and molecular property data. These characteristics include 3D structural, flexibility, shape and molecular property features for portions of a substance and/or the entire substance. This paper will discuss some preliminary results of the analysis and searching of these data characteristics.

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计算机生成的CAS登记物质三维特征及相关分子特性数据

化学文摘服务社(CAS)正在探索CAS注册物质三维及相关分子性质数据的检索方法。这种搜索包括“模糊匹配”相似度搜索。作为这项工作的第一部分，已经通过CONCORD程序生成了Registry物质样本文件的三维坐标，包括环系统“框架”物质文件。此外，通过计算化学程序从相应的二维和/或三维数据中导出了分子性质数据，如部分原子电荷和电离势。实验软件正在开发，以识别，分析和搜索各种特征的三维和分子性质数据。这些特征包括物质部分和/或整个物质的3D结构、柔韧性、形状和分子特性特征。本文将讨论对这些数据特征进行分析和检索的一些初步结果。

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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