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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...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Research Network of Computational and Structural Biotechnology
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5367798/ https://www.ncbi.nlm.nih.gov/pubmed/28377797 http://dx.doi.org/10.1016/j.csbj.2017.02.004 |