How to present drug discovery efforts against 3CLpro, PLpro, RdRP, etc

[apayne97]

Not a bug, I just didn't see a format that looked right There are a WHOLE bunch of 3CLpro (Mpro, Main Protease, nsp5) structures. And potentially a WHOLE BUNCH of molecules that will target it. I think it's worth thinking about the best way to curate and share this data. My current idea would be to just: 1) identify useful key classes of small molecules 2) curate just a few structures / specific examples of those classes, and display those directly 3) have a separate page for linking to other repositories for more of this info.

This could be expanded to PLpro (nsp3) and RdRP (nsp12) in a similar fashion.

[Lnaden]

Define "a whole bunch." Why would having so many structures and molecules be bad?

[jchodera]

Would it be sufficient to have both a "single structure" and "collection of related structures" entry type? For example, the first Mpro structure and the DiamondMX structures, subdivided into active site noncovalent, noncovalent, and dimer interface.

Same with molecules: "single molecule of interest" and "collection/dataset of molecules of interest"?

[Lnaden]

Im not sure how this would work in practice. Since every structure and molecule are their own YAML entry. There is a far amount of logic we can apply, but I'd want to make sure we get it right the first time since this will be a pretty big overhaul to the data structures and the cross-linking system

[jchodera]

@Lnaden : I just meant to treat a "collection" as a single entity, with additional fields that indicate it is a collection and specify either the independent elements or the most important element(s) of the collection.