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: http://num-meth.srcc.msu.ru/english/zhurnal/tom_2013/v14r131.html
Дата изменения: Mon Feb 10 17:10:30 2014 Дата индексирования: Fri Feb 28 00:32:19 2014 Кодировка: IBM-866 |
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"TTDock: a docking method based on tensor train decompositions" Zheltkov D.A., Oferkin I.V., Katkova E.V., Sulimov A.V., Sulimov V.B., Tyrtyshnikov E.E. |
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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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Zheltkov D.A., e-mail: dmitry.zheltkov@gmail.com
тАУ Moscow State University, Faculty of Computational Mathematics and Cybernetics;
Leninskiye Gory 1-52, Moscow, 119991, Russia;
Oferkin I.V., e-mail: io@dimonta.com; Katkova E.V., e-mail: katkova@dimonta.com; Sulimov A.V., e-mail: sulimovv@mail.ru тАУ Dimonta Company; ulitsa Nagornaya 15, Moscow, 117186, Russia; Sulimov V.B., e-mail: vladimir.sulimov@gmail.com тАУ Research Computing Center, Lomonosov Moscow State University; Leninskiye Gory, Moscow, 119991, Russia; Tyrtyshnikov E.E., e-mail: eugene.tyrtyshnikov@gmail.com тАУ Institute of Numerical Mathematics, Russian Academy of Sciences; ulitsa Gubkina 8, Moscow, 119333, Russia |