Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP1

[Image: see text] Allosteric molecules provide a powerful means to modulate protein function. However, the effect of such ligands on distal orthosteric sites cannot be easily described by classical docking methods. Here, we applied machine learning (ML) approaches to expose the links between local d...

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Detalles Bibliográficos
Autores principales: Ferraro, Mariarosaria, Moroni, Elisabetta, Ippoliti, Emiliano, Rinaldi, Silvia, Sanchez-Martin, Carlos, Rasola, Andrea, Pavarino, Luca F., Colombo, Giorgio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8016192/
https://www.ncbi.nlm.nih.gov/pubmed/33369425
http://dx.doi.org/10.1021/acs.jpcb.0c09742

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8016192/
https://www.ncbi.nlm.nih.gov/pubmed/33369425
http://dx.doi.org/10.1021/acs.jpcb.0c09742

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