Evaluation of the Docking Algorithm Based on Tensor Train Global Pptimization

DOI10.14529/MMP150407zbMath1359.92035OpenAlexW2240116627MaRDI QIDQ2806471

I. V. Oferkin, Vladimir B. Sulimov, Dmitry A. Zheltkov, Alexey V. Sulimov, D. K. Kutov, Evgenij E. Tyrtyshnikov

Publication date: 18 May 2016

Published in: Bulletin of the South Ural State University. Series "Mathematical Modelling, Programming and Computer Software" (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.14529/mmp150407

zbMATH Keywords

global optimizationdrug designtensor traindockingprotein-ligand complex

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Iterative numerical methods for linear systems (65F10) Computational methods for problems pertaining to biology (92-08)

Related Items (2)

Global optimization based on TT-decomposition ⋮ Tensor based approach to the numerical treatment of the parameter estimation problems in mathematical immunology

Uses Software

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• L-BFGS
• LBFGS-B
• Avogadro
• TTDock
• Alchemical Analysis

Cites Work

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• Unnamed Item
• Tensor-Train Decomposition
• TT-cross approximation for multidimensional arrays
• A theory of pseudoskeleton approximations
• Incomplete cross approximation in the mosaic-skeleton method
• Breaking the Curse of Dimensionality, Or How to Use SVD in Many Dimensions
• Algorithm 778: L-BFGS-B
• A Limited Memory Algorithm for Bound Constrained Optimization

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