This roadmap aims to outline the key scientific goals planned for 2021. Only goals which have people assigned to OR which we have committed to but need people to workon them will be listed here. For a full scientific ‘wish-list’ see the Science Roadmap 2020 (working version) .
Important Dates / Timelines
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Feature | Team | Status | Comment | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Mixture feasibility study complete and show’s improvement after benchmarking, both on mixture properties + solvation free energies. | ||||||||||||
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| Initial exploratory fits have been performed but not clear that we have seen improvement. | |||||||||||
Expanded QM data set |
| We should include sulfonic and phosphonic acids
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Change the QM theory level |
| Data should have been generated, but not acted on yet. Are we considering QM theories which are compatible with ANI? |
Benchmarking
Data Type | Team | Status | Comment | ||||
|---|---|---|---|---|---|---|---|
Repeat Lim + Hahn QM Benchmark |
| Should also include the Open set from Pharma partners? | |||||
Free Energy Benchmarks |
| Simon Boothroyd will sync up with David Hahn The will likely be limited to MNSol, FreeSolv (make these relative solubilities?), and TYK2 with Perses. |
Outstanding Issues
Issue | Assignee | Status | Comment | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
The cis / trans amide issue |
| Previous work: (wip)A fix of cic-trans preference of amides(for v1.3.1) Currently generating new TD data for a diverse amide like set which exercises the parameters Hyesu Jang identified in previous work as potentially being problematic:
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Issue | External Driver | Status | Comment | ||||
|---|---|---|---|---|---|---|---|
Explore different non-bonded functional forms | Being supported in our infrastructure using plugins:
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