Yung-Ting Shih

Ligand Drift Rate Descriptor in Receptor Pocket: Molecular Docking Sampling for Differentiating Partial Agonists in Nuclear Receptors

A dynamics-aware molecular descriptor, LDR, is developed that can be a key factor in quantifying partial agonism arising from small-molecule ligand drift away from the primary orthosteric site and it is found that adding constraints on pose diversity and allowing receptor flexibility can improve LDR’s ability to distinguish full from partial agonists.