CONFECT: conformations from an expert collection of torsion patterns.
The generation of sets of low-energy conformations for a given molecule is a central task in drug design. Herein we present a new conformation generator called CONFECT that builds on our previously published library of torsion patterns. Conformations are generated as well as ranked by means of normalized frequency distributions derived from the Cambridge Structural Database (CSD). Following an incremental construction approach, conformations are selected from a systematic enumeration within energetic boundaries. The new tool is benchmarked in several different ways, indicating that it allows the efficient generation of high-quality conformation ensembles. These ensembles are smaller than those produced by state-of-the-art tools, yet they effectively cover conformational space.
Center for Bioinformatics, University of Hamburg, Bundesstraße 46, 20146 Hamburg (Germany).
Christin
C
Schärfer
Tanja
T
Schulz-Gasch
Jérôme
J
Hert
Lennart
L
Heinzerling
Benjamin
B
Schulz
Therese
T
Inhester
Martin
M
Stahl
Matthias
M
Rarey
D000465:Algorithms; D016000:Cluster Analysis; D016208:Databases, Factual; D015195:Drug Design; D008968:Molecular Conformation; D012984:Software
CSD; bioactive conformations; computational chemistry; conformation generation; torsion libraries