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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Bibliografiska uppgifter
I publikationen:J Phys Chem B
Huvudupphovsmän: Ferraro, Mariarosaria, Moroni, Elisabetta, Ippoliti, Emiliano, Rinaldi, Silvia, Sanchez-Martin, Carlos, Rasola, Andrea, Pavarino, Luca F., Colombo, Giorgio
Materialtyp: Artigo
Språk:Inglês
Publicerad: American Chemical Society 2020
Länkar: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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