Ying-Ting Lin

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 distin...