Virtual dimensions in the docking method based on tensor train decompositions

Authors

  • D.A. Zheltkov
  • E.E. Tyrtyshnikov

Keywords:

tensor train decomposition
virtual dimensions
cross interpolation method
global optimization
docking
computer drug design

Abstract

A modification of the docking method based on tensor train decompositions using the idea of virtual dimensions adding is proposed to find the position of the energy global minimum for the ligand-protein system. The proposed method is compared with the TTDock (docking based on tensor train decompositions) program, which uses only physical dimensions. According to the testing results, the modified method is 5–10 times faster with the same level of reliability.

New computational technologies

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Published

2013-06-18

Issue

Vol. 14 (2013): Issue 3.

Section

Section 1. Numerical methods and applications

Author Biographies

D.A. Zheltkov

Lomonosov Moscow State University,
Faculty of Computational Mathematics and Cybernetics
• PhD Student

E.E. Tyrtyshnikov

Institute of Numerical Mathematics of RAS (INM RAS)
• Director

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