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Shape Theory Applied to Molecular Docking and Automatic Localization of Ligand Binding Pockets in Large Proteins
[Image: see text] Automatic search of cavities and binding mode analysis between a ligand and a 3D protein receptor are challenging problems in drug design or repositioning. We propose a solution based on a shape theory theorem for an invariant coupled system of ligand–protein. The theorem provides...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9773186/ https://www.ncbi.nlm.nih.gov/pubmed/36570297 http://dx.doi.org/10.1021/acsomega.2c02227 |