Conformations and 3D pharmacophore searching
TitleConformations and 3D pharmacophore searching
Publication TypeJournal Article
Year of Publication2010
AuthorsSchwab CH
JournalDrug Discovery Today: Technologies
Volume7
Start Pagee245
Issue4
Paginatione245 - e253
Date Published12/2010
Type of ArticleReview article
ISSN17406749
Keywords3D structure generation, biologically-relevant conformations, conformational analysis, Conformations, ligand-bound conformation
Abstract

Several methods have been developed and published over the past years to generate sets of diverse and pharmacologically relevant conformations which can be used within 3D pharmacophore search protocols to increase the number of meaningful hits of such experiments. This review gives some insights into the general challenges and problems in the area of 3D structure and conformation generation and focuses on some available and recent software technologies and approaches applicable for this task. The methods, algorithms and philosophies behind the approaches are briefly described and discussed and some examples on the performance and results obtained with the different tools are given.

URLhttp://dx.doi.org/10.1016/j.ddtec.2010.10.003
DOI10.1016/j.ddtec.2010.10.003
Short TitleDrug Discovery Today: Technologies