Hi everyone,

I’m analyzing protein–ligand interactions and used Discovery Studio Visualizer (DSV) to identify various non-covalent interactions, such as π–π stacking, cation–π, and π–alkyl interactions.

I would like to understand how these interactions are calculated in structural terms. For example, in the case of π–π stacking, are there specific distance and angular criteria (e.g., centroid–centroid distance between aromatic rings and the angle between their normal vectors) that are typically used?

Does Discovery Studio follow any standard geometric definitions internally? If so, what are the commonly accepted thresholds?

Any references or insights would be greatly appreciated!