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...

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Detalles Bibliográficos
Autores principales: Ramírez-Velásquez, Iliana, Bedoya-Calle, Álvaro H., Vélez, Ederley, Caro-Lopera, Francisco J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

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