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A genetic algorithm for the ligand-protein docking problem
Provedor de dados: 74
Autores: Magalhães,Camila S. de; Barbosa,Hélio J.C.; Dardenne,Laurent E.
We analyzed the performance of a real coded "steady-state" genetic algorithm (SSGA) using a grid-based methodology in docking five HIV-1 protease-ligand complexes having known three-dimensional structures. All ligands tested are highly flexible, having more than 10 conformational degrees of freedom. The SSGA was tested for the rigid and flexible ligand docking cases. The implemented genetic algorithm was able to dock successfully rigid and flexible ligand molecules, but with a decreasing performance when the number of ligand conformational degrees of freedom increased. The docked lowest-energy structures have root mean square deviation (RMSD) with respect to the corresponding experimental crystallographic structure ranging from 0.037 Å to 0.090 Å in the...
Tipo: Info:eu-repo/semantics/article
Palavras-chave: Ligand-protein docking; Flexible docking; Genetic algorithms.
Ano: 2004
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1415-47572004000400022