Determining similarity of conformational polymorphs

Angela Enosh, Klara Kedem, Joel Bernstein

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Conformational polymorphs are identical molecules that crystallize in different spatial formations. Understanding the amount of difference between the polymorphs might aid drug design as there is a widespread assumption that there exists a direct connection between the conformations in the crystallized form of the molecule and the conformations in the solvent. We define a measure of similarity between conformational polymorphs and present an algorithm to compute it. For this end we weave together in a novel way our graph isomorphism method and substructure matching. We tested our algorithm on conformational polymorphs from the Cambridge Structural Database. Our experiments show that our method is very efficient in practice and has already yielded an important insight on the polymorphs stored in the data base.

Original languageEnglish
Title of host publicationAlgorithms - ESA 2002 - 10th Annual European Symposium, Proceedings
EditorsRolf Möhring, Rajeev Raman
PublisherSpringer Verlag
Pages436-448
Number of pages13
ISBN (Electronic)3540441808, 9783540441809
DOIs
StatePublished - 1 Jan 2002
Event10th Annual European Symposium on Algorithms, ESA 2002 - Rome, Italy
Duration: 17 Sep 200221 Sep 2002

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume2461
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

Conference10th Annual European Symposium on Algorithms, ESA 2002
Country/TerritoryItaly
CityRome
Period17/09/0221/09/02

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