CONFECT: Conformations from an expert collection of torsion patterns

Link:
Autor/in:
Erscheinungsjahr:
2013
Medientyp:
Text
Schlagworte:
  • Ligands
  • Docking
  • Structure-based virtual
  • Quantitative Structure-Activity Relationship
  • Drug Discovery
  • Pharmaceutical Preparations
  • Ligands
  • Docking
  • Structure-based virtual
  • Quantitative Structure-Activity Relationship
  • Drug Discovery
  • Pharmaceutical Preparations
Beschreibung:
  • 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.
Lizenz:
  • info:eu-repo/semantics/restrictedAccess
Quellsystem:
Forschungsinformationssystem der UHH

Interne Metadaten
Quelldatensatz
oai:www.edit.fis.uni-hamburg.de:publications/a39dd374-a4dc-42dc-a69f-03e3b64946a3