Influence of genetic algorithm parameters on the docking efficiency with the SOL program

Authors

  • E.V. Katkova Lomonosov Moscow State University

Keywords:

docking, drug design, genetic algorithm, global optimization, parameterization

Abstract

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.

Author Biography

E.V. Katkova

Lomonosov Moscow State University,
Research Computing Center
• Technic

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Published

20-11-2012

How to Cite

Каткова Е. Influence of Genetic Algorithm Parameters on the Docking Efficiency With the SOL Program // Numerical Methods and Programming (Vychislitel’nye Metody i Programmirovanie). 2012. 13. 536-550

Issue

Vol. 13 (2012): Issue 4.

Section

Section 1. Numerical methods and applications