Ligand pose and orientational sampling in molecular docking

Molecular docking remains an important tool for structure-based screening to find new ligands and chemical probes. As docking ambitions grow to include new scoring function terms, and to address ever more targets, the reliability and extendability of the orientation sampling, and the throughput of t...

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Veröffentlicht in:	PloS one 2013-10, Vol.8 (10), p.e75992-e75992
Hauptverfasser:	Coleman, Ryan G, Carchia, Michael, Sterling, Teague, Irwin, John J, Shoichet, Brian K
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Automation Binding sites Computational chemistry Computer Graphics Decoys Electrostatic properties Electrostatics Enrichment Genetic algorithms Health screening Ligands Medical screening Molecular chains Molecular Conformation Molecular docking Molecular Docking Simulation - methods Pharmaceuticals Pharmacy Phenols - chemistry Phenols - metabolism Proteins Sampling Sampling techniques Stochasticity Test procedures Thermodynamics
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