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DD : OMSF Symposium retrospective appears to be interest from industry players; how best to engage to maximize impact vs. effort? academic users interested in their own deployments? JW – From OpenFF’s persepective, this isn’t something we can afford to provide tech support for everyone. JC – in my ASAP role I’d like to support this tool’s use in industry. Academic users can be our testers RG – Right now we’d like to get people going from 0 to 10 FE calcs instead of 0 to 1000. Keeping the additional complexity of Alchemiscale away while we get our own tools standing seems to be important. DD – I’ve been talking with folks, I’d be interested in putting together a product-ized service offering for clients, and do managed services around that. I think I’m in a position to provide that service and I could build out a team to do that. I’m also interested in ensuring that this serves OMSF’s mission. So a lot of revenue from the service offering would go back into OMSF so we can continue working with OpenFE and OPenFF. JW – I think OpenFF has enough complexity already, but if this became an OMSF-level offering or a separate project, I’d be supportive. DD – I’d actually envision doing this separately from OMSF, as a for-profit endeavor, but with support going back to OMSF. JC – So this would be selling services around an open source offering, but with offers fur further features and customization? DD – Yes MH – This makes sense. Companies will appreciate the final mile support. JS – +1 JC – This solves lots of issues we had in deploying free energy calculation infrastructure within industry as well IA – You’d mentioned talking to KCJ about this - There’s more depth to this on the OMSF level about how the nonprofit and for-profit arms interact but stay separate. Folks in industry really want to have us be able to see their data and help them debug. DD – The for-profit arm would allow us to see proprietary data, which the nonprofit can’t do. This could also help guide our internal work. RG – I’m interested to hear how this develops.
DD – Also planning to talk to toni mey, danny cole, julien michel. JM was interested in interop with biosimspace.
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JW – need tot take care of an issue, could someonee else take notes for a minute? IP : Protein-ligand benchmarks repo Ken updates/discussion on current state Noticed issues in the plbenchmark want to share my thoughts about it Link to slides here? JC – This is great feedback from a friendly user with lots of pharma expertise. Maybe we should have a discussion with the PLbenchmarks team and capture all the issues that need to be addressed on the PLbenchmarks roadmap (pulling in Melissa too)?
IP updates on new task force group IP – We’re still trying to get leaders/PIs/industry group leaders working on this. I did want to know what we feel in this group before I amke offers to them. JC – That sounds good in the long term, but in the short term we should have a postmortem with MB and IA and consider making a near-term release
IA – If I could raise a red herring ehre - The perses edges weren’t production ready. They’re just star maps. Up until 2.1 the networks were all hand-generated, and I’m hoping that in the future other folkswill contribute networks that work well. Also we can have lomap and himap networks. KT – Are the initial structures the same…? DD – Thanks Ken, are you planning to be part of working group? This analysis was great and could help guide future developments.
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