https://www.selleckchem.com/pr....oducts/LY2603618-IC-
The ligand-binding mode revealed here provides a new direction for developing inhibitors of ACMSD.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 dynamic patterns and different degrees of allosteric inhibition of the ATPase function in the molecular chaperone TRAP1. We focused on 11 novel allosteric
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