LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites

We present a new shape-based method, LigandFit, for accurately docking ligands into protein active sites. The method employs a cavity detection algorithm for detecting invaginations in the protein as candidate active site regions. A shape comparison filter is combined with a Monte Carlo conformation...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2003, Vol.21 (4), p.289-307
Hauptverfasser:	Venkatachalam, C.M., Jiang, X., Oldfield, T., Waldman, M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Active site detection Algorithms Binding Sites Computer Simulation High-throughput docking tools Ligand docking LigandFit Ligands Mathematics Models, Molecular Protein Conformation Proteins - chemistry Proteins - metabolism Protein–ligand complexes Software thymidine kinase receptors
Online-Zugang:	Volltext
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