Geodesic
Application of numerical optimization methods to perform molecular docking on graphics processing units
Modelirovanie i analiz informacionnyh sistem, Tome 21 (2014) no. 5, pp. 93-101

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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 speciffed. A promising method for implementation on GPU was selected. Its implementation was described and performance and accuracy tests were performed.
Keywords: GPGPU, CUDA, molecular docking, virtual screening, ligand-protein docking. 
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     author = {A. I. Legalov and M. A. Farkov},
     title = {Application of numerical optimization methods to perform molecular docking on graphics processing units},
     journal = {Modelirovanie i analiz informacionnyh sistem},
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     publisher = {mathdoc},
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     number = {5},
     year = {2014},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/MAIS_2014_21_5_a5/}
}
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A. I. Legalov; M. A. Farkov. Application of numerical optimization methods to perform molecular docking on graphics processing units. Modelirovanie i analiz informacionnyh sistem, Tome 21 (2014) no. 5, pp. 93-101. http://geodesic.mathdoc.fr/item/MAIS_2014_21_5_a5/