TTDock: a docking method based on tensor train decompositions

D. A. Zheltkov; I. V. Oferkin; E. V. Katkova; A. V. Sulimov; V. B. Sulimov; E. E. Tyrtyshnikov

Geodesic

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TTDock: a docking method based on tensor train decompositions

D. A. Zheltkov ; I. V. Oferkin ; E. V. Katkova ; A. V. Sulimov ; V. B. Sulimov ; E. E. Tyrtyshnikov

Numerical methods and programming, Tome 14 (2013) no. 3, pp. 279-291.

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Résumé

A new docking method based on tensor train decomposition is proposed. This method allows one to find the position of the energy global minimum for the ligand-protein system with a high probability. The proposed method is compared with one of the best genetic algorithm docking program SOL. According to the testing results, the docking method based on tensor train decompositions is up to 10 times faster, whereas the energy global optimum is reached with the same probability.

Keywords: tensor train decomposition; cross interpolation method; global optimization; docking; computer drug design.

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     author = {D. A. Zheltkov and I. V. Oferkin and E. V. Katkova and A. V. Sulimov and V. B. Sulimov and E. E. Tyrtyshnikov},
     title = {TTDock: a docking method based on tensor train decompositions},
     journal = {Numerical methods and programming},
     pages = {279--291},
     publisher = {mathdoc},
     volume = {14},
     number = {3},
     year = {2013},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VMP_2013_14_3_a1/}
}

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D. A. Zheltkov; I. V. Oferkin; E. V. Katkova; A. V. Sulimov; V. B. Sulimov; E. E. Tyrtyshnikov. TTDock: a docking method based on tensor train decompositions. Numerical methods and programming, Tome 14 (2013) no. 3, pp. 279-291. http://geodesic.mathdoc.fr/item/VMP_2013_14_3_a1/