Geodesic
Influence of genetic algorithm parameters on the docking efficiency with the SOL program
Numerical methods and programming, Tome 13 (2012) no. 4, pp. 536-550

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The key genetic algorithm parameters and their influence on the docking efficiency implemented in the SOL parallel program are analyzed. Tests were carried out with complexes of uPA (urokinase-type plasminogen activator) and co-crystallized ligands and were directed on the research of new inhibitors of uPA as potential antitumor drugs. The optimal parameters of the genetic algorithm are obtained for the single-run mode, i.e., for the docking of a single molecule, and for the virtual screening mode, i.e., for the docking of compound libraries. Tests were performed on the CHEBYSHEV and LOMONOSOV cluster supercomputers.
Keywords: docking; drug design; genetic algorithm; global optimization; parameterization. 
@article{VMP_2012_13_4_a6,
     author = {E. V. Katkova},
     title = {Influence of genetic algorithm parameters on the docking efficiency with the {SOL} program},
     journal = {Numerical methods and programming},
     pages = {536--550},
     publisher = {mathdoc},
     volume = {13},
     number = {4},
     year = {2012},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VMP_2012_13_4_a6/}
}
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E. V. Katkova. Influence of genetic algorithm parameters on the docking efficiency with the SOL program. Numerical methods and programming, Tome 13 (2012) no. 4, pp. 536-550. http://geodesic.mathdoc.fr/item/VMP_2012_13_4_a6/