Application of Numerical Optimization Methods to Perform Molecular Docking on Graphics Processing Units
https://doi.org/10.18255/1818-1015-2014-5-93-101
Abstract
An analysis of numerical optimization methods for solving a problem of molecular docking has been performed. Some additional requirements for optimization methods according to GPU architecture features were specified. A promising method for implementation on GPU was selected. Its implementation was described and performance and accuracy tests were performed.
About the Authors
M. A. Farkov
Siberian Federal University
Russian Federation
аспирант, Svobodny pr., Krasnoyarsk, 660041, Russia
Russian Federation
аспирант, Svobodny pr., Krasnoyarsk, 660041, Russia
A. I. Legalov
Siberian Federal University
Russian Federation
профессор, заведующий кафедрой вычислительной техники, Svobodny pr., Krasnoyarsk, 660041, Russia
Russian Federation
профессор, заведующий кафедрой вычислительной техники, Svobodny pr., Krasnoyarsk, 660041, Russia
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Review
For citations:
Farkov M.A., Legalov A.I. Application of Numerical Optimization Methods to Perform Molecular Docking on Graphics Processing Units. Modeling and Analysis of Information Systems. 2014;21(5):93-101. (In Russ.) https://doi.org/10.18255/1818-1015-2014-5-93-101
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