Catherine A. Pepperrell , Robin Taylor , Peter Willett
{"title":"Implementation and use of an atom-mapping procedure for similarity searching in databases of 3-D chemical structures","authors":"Catherine A. Pepperrell , Robin Taylor , Peter Willett","doi":"10.1016/0898-5529(90)90160-A","DOIUrl":null,"url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"3 6","pages":"Pages 575-593"},"PeriodicalIF":0.0000,"publicationDate":"1990-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(90)90160-A","citationCount":"30","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Tetrahedron Computer Methodology","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/089855299090160A","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 30
Abstract
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
