AR ligands Alzheimer’s disease AutoGrid EphA2-ephrin A1 FimH PPI inhibition Traditional Chinese Medicine adenosine adenosine receptor adenosine receptors adhesion aggregation all-atom molecular dynamics simulation allosterism amyloid fibrils artificial intelligence binding affinity biophenols boron cluster cosolvent molecular dynamics de novo design deep learning density-based clustering docking drug design drug discovery dynamic light scattering enzymatic assays extracellular loops fragment screening