Geometric manipulation of flexible ligands

Paul W. Finn, Dan Halperin, Lydia E. Kavraki, Jean Claude Latombe, Rajeev Motwani, Christian Shelton, Suresh Venkatasubramanian

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

Abstract

In recent years an effort has been made to supplement tradi­tional methods for drug discovery by computer-assisted “structure-based design.” The structure-based approach involves (among other issues) rea­soning about the geometry of drug molecules (or ligands) and about the different spatial conformations that these molecules can attain. This is a preliminary report on a set of tools that we are devising to assist the chemist in the drug design process. We describe our work on the fol­lowing three topics: (i) geometric data structures for representing and manipulating molecules; (ii) conformational analysis—searching for low- energy conformations; and (iii) pharmacophore identification—searching for common features among different ligands that exhibit similar activity.

Original languageEnglish
Title of host publicationApplied Computational Geometry
Subtitle of host publicationTowards Geometric Engineering - FCRC 1996 Workshop, WACG 1996, Selected Papers
EditorsMing C. Lin, Ming C. Lin, Dinesh Manocha
PublisherSpringer Verlag
Pages67-78
Number of pages12
ISBN (Print)354061785X, 9783540617853
DOIs
StatePublished - 1996
Externally publishedYes
Event1st ACM Workshop on Applied Computational Geometry, WACG 1996 held as part of 2nd Federated Computing Research Conference, FCRC 1996 - Philadelphia, United States
Duration: 27 May 199628 May 1996

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume1148
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

Conference1st ACM Workshop on Applied Computational Geometry, WACG 1996 held as part of 2nd Federated Computing Research Conference, FCRC 1996
Country/TerritoryUnited States
CityPhiladelphia
Period27/05/9628/05/96

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