Topics and presentation content for partner call | David D. | DD: What would you like to see presented at the partner call? DH: Think it should be a wrap up of Season 1. next steps on publication, timeline Schrodinger protocol as a supplement Sage release inclusion as a supplement perhaps discussion of Season 2
LD: Xavier’s vs. Bill’s analysis we haven’t heard anything from them on trying out the new analyses DD: definitely will include as a slide to acknowledge Lorenzo’s work, want feedback DH: want to avoid lengthy scientific discussion; not enough time
DD: presentation of results / figures aggregated across partners should be included DH: certainly start with aggregated result plots JW: would coverage analysis be of interest? DH: I think seeing variance in parameter usage would be of interest; some partners may JH: would like to see which parameters are very rarely exercised, which heavily used DD: Agree. It would be good to put up some representation of parameter usage (the coverage report), perhaps normalized by number of molecules JW - Review of how often match-minima selects a different minimum than the starting one DH – Aggregated plots → Total n_mols, n_conformers, DD – Agree, it’ll be cool to celebrate the collaboration+scale JW – Analysis of gaps in molecule indexing to look at %success of the workflow.
DH: one could do a ranking of force fields, using Lim approach DD: Are there questions we can put at the end to gather inputs for decision making? JH: could ask them to try running an analysis that Thomas Fox did, this would be useful for getting feedback on problematic chemistry basically, would this feature be of interest more broadly JW: is there an advantage of running this on their molecules vs. running on the public set? DH – True, this would potentially be more work for us. So it may be good for us to focus on running this on the public set. DD – It’s probably good to ask them for input. We have our own goals, but if those goals don’t align with what they’re interested in, then we may need to re-evaluate our goals, not the other way around. So we could ask for their input without committing to necessarily rolling the new analysis out.
DD – Probably not worth asking about season 2, unless something has changed since we last talked. JW – If they ask about season 2, what is the current status? DH – We want to wrap up season 1, then do refactoring and additional features, and season 2 would only start once we’re done with it. DD – Agree. So we could say “late fall” JW – Is season 2 a “maybe” or a “definitely”? DD – I think there’s strong demand for it – They want to include torsiondrives, like the structure+schedule. DH – So we could say “end of fall, IF we’re ready”. One strong argument for pushing it back is that future work won’t include more molecules, so unless we add new functionality (like torsiondrives) then there’s nothing that would be gained. JW – Agree Decision – We’ll say “Late Fall, IF infrastructure is ready” DD – Additionally, this doesn’t mean “begin running in October”, it could mean “begin speccing/gathering feedback in october, deploy+run starting in January”
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