VAMMPIRE: A Matched Molecular Pairs Database for Structure-Based Drug Design and Optimization

VAMMPIRE: A Matched Molecular Pairs Database for Structure-Based Drug Design and Optimization

Structure-based optimization to improve the affinity of a lead compound is an established approach in drug discovery. Knowledge-based databases holding molecular replacements can be supportive in the optimization process. We introduce a strategy to relate the substitution effect within matched molec...

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Veröffentlicht in:Journal of medicinal chemistry 2013-06, Vol.56 (12), p.5203-5207
Hauptverfasser: Weber, Julia, Achenbach, Janosch, Moser, Daniel, Proschak, Ewgenij
Format: Artikel
Sprache:eng
Schlagworte:
Databases, Pharmaceutical
Drug Design
Ligands
Models, Molecular
Molecular Conformation
Proteins - metabolism
User-Computer Interface
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container_end_page 5207
container_issue 12
container_start_page 5203
container_title Journal of medicinal chemistry
container_volume 56
creator Weber, Julia
Achenbach, Janosch
Moser, Daniel
Proschak, Ewgenij
description Structure-based optimization to improve the affinity of a lead compound is an established approach in drug discovery. Knowledge-based databases holding molecular replacements can be supportive in the optimization process. We introduce a strategy to relate the substitution effect within matched molecular pairs (MMPs) to the atom environment within the cocrystallized protein–ligand complex. Virtually Aligned Matched Molecular Pairs Including Receptor Environment (VAMMPIRE) database and the supplementary web interface (http://vammpire.pharmchem.uni-frankfurt.de) provide valuable information for structure-based lead optimization.
doi_str_mv 10.1021/jm400223y
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subjects Databases, Pharmaceutical
Drug Design
Ligands
Models, Molecular
Molecular Conformation
Proteins - metabolism
User-Computer Interface
title VAMMPIRE: A Matched Molecular Pairs Database for Structure-Based Drug Design and Optimization
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