Paper Info
Title
TGSA: A molecular superposition program based on topo-geometrical considerations.
Abstract
In this article, a new molecular alignment procedure to provide general-purpose, fast, automatic, and user-intuitive three-dimensional molecular alignments is presented. This procedure, called Topo-Geometrical Superposition Approach (TGSA), is only based on comparisons of atom types and interatomic distances; hence, the procedure can handle large molecular sets within affordable computational costs. The method is able to accurately align 3D structures using the common molecular substructures, as inferred by the bonding pattern (atom correspondences), where present. The algorithm has been implemented into a program named TGSA99, and it has been tested over eight different molecular sets: flavilium salts, amino acids, indole derivatives, AZT, steroids, anilide derivatives, poly-aromatic-hydrocarbons, and inhibitors of thrombine. The TGSA algorithm performance is evaluated by means of computational time, number of superposed atoms, and index of fit between the compared structures. (C) 2000 John Wiley & Sons, Inc.
Year
DOI
Venue
2001
10.1002/1096-987X(20010130)22:2<255::AID-JCC12>3.0.CO;2-2
JOURNAL OF COMPUTATIONAL CHEMISTRY
Keywords
Field
DocType
molecular superposition,alignment,topo-geometrical approach,TGSA,computer program
Superposition principle,Computer science,Computational chemistry,Computer program
Journal
Volume
Issue
ISSN
22
2
0192-8651
Citations 
PageRank 
References 
11
0.73
24
Authors
3
Name
Order
Citations
PageRank
Xavier Gironés1618.17
David Robert211012.53
Ramon Carbó-Dorca319928.14