Evaluation of the novel algorithm of flexible ligand docking with moveable target-protein atoms

Evaluation of the novel algorithm of flexible ligand docking with moveable target-protein atoms

We present the novel docking algorithm based on the Tensor Train decomposition and the TT-Cross global optimization. The algorithm is applied to the docking problem with flexible ligand and moveable protein atoms. The energy of the protein-ligand complex is calculated in the frame of the MMFF94 forc...

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Bibliographic Details
Main Authors: Alexey V. Sulimov, Dmitry A. Zheltkov, Igor V. Oferkin, Danil C. Kutov, Ekaterina V. Katkova, Eugene E. Tyrtyshnikov, Vladimir B. Sulimov
Format: Article
Language:English
Published: Elsevier 2017-01-01
Series:Computational and Structural Biotechnology Journal
Online Access:http://www.sciencedirect.com/science/article/pii/S2001037016301040

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http://www.sciencedirect.com/science/article/pii/S2001037016301040

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