new Lamarckian genetic algorithm for flexible ligand-receptor docking

We present a Lamarckian genetic algorithm (LGA) variant for flexible ligand-receptor docking which allows to handle a large number of degrees of freedom. Our hybrid method combines a multi-deme LGA with a recently published gradient-based method for local optimization of molecular complexes. We comp...

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Bibliographic Details
Published in:	Journal of computational chemistry Vol. 31; no. 9; pp. 1911 - 1918
Main Authors:	Fuhrmann, Jan, Rurainski, Alexander, Lenhof, Hans-Peter, Neumann, Dirk
Format:	Journal Article
Language:	English
Published:	Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.07.2010 Wiley Subscription Services, Inc
Subjects:	Algorithms Comparative analysis Computer Simulation Genetic algorithms gradient based minimization Heuristic ligand-receptor docking Ligands meta-heuristic Models, Genetic Molecules Optimization Protein Conformation Proteins - chemistry Proteins - metabolism Stochastic models unconstrained minimization
ISSN:	0192-8651, 1096-987X, 1096-987X
Online Access:	Get full text
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