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CONFECT: Conformations from an Expert Collection of Torsion Patterns
Author(s) -
Schärfer Christin,
SchulzGasch Tanja,
Hert Jérôme,
Heinzerling Lennart,
Schulz Benjamin,
Inhester Therese,
Stahl Martin,
Rarey Matthias
Publication year - 2013
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201300242
Subject(s) - torsion (gastropod) , generator (circuit theory) , chemical space , computer science , chemistry , data mining , drug discovery , physics , biology , thermodynamics , zoology , power (physics) , biochemistry
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.