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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Publicado en:J Phys Chem B
Main Authors: Ferraro, Mariarosaria, Moroni, Elisabetta, Ippoliti, Emiliano, Rinaldi, Silvia, Sanchez-Martin, Carlos, Rasola, Andrea, Pavarino, Luca F., Colombo, Giorgio
Formato: Artigo
Idioma:Inglês
Publicado: American Chemical Society 2020
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC8016192/
https://ncbi.nlm.nih.gov/pubmed/33369425
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.0c09742
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