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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Pubblicato in:Comput Struct Biotechnol J
Autori principali: Sulimov, Alexey V., Zheltkov, Dmitry A., Oferkin, Igor V., Kutov, Danil C., Katkova, Ekaterina V., Tyrtyshnikov, Eugene E., Sulimov, Vladimir B.
Natura: Artigo
Lingua:Inglês
Pubblicazione: Research Network of Computational and Structural Biotechnology 2017
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Research Article
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5367798/
https://ncbi.nlm.nih.gov/pubmed/28377797
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.csbj.2017.02.004
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