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OSA Meeting Friday Oct 1st 2021 #95
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Meeting Oct 1st 2021 at 2pm UK time at https://ucl.zoom.us/j/92800004715. This page follows on from #93 and #89.
Recording: https://youtu.be/8fBrndO7fFk
On the call: @mattodd @drc007 @danaklug @edwintse @QSimpson @loriferrins @danielgedder @MFernflower and Thomas Kresina.
Going to start minutes/agenda from scratch, to refresh. Let's discuss:
If we assume next biological eval is late Oct. Then make the high priority tolyl compound (InChI=1S/C19H15N3/c1-14-8-10-15(11-9-14)19-18(16-6-2-4-12-20-16)21-17-7-3-5-13-22(17)19/h2-13H,1H3). Daniel can by then ship several homologated compounds.
There was a discussion on which compounds Quillon and @loriferrins may have available for synthesis/shipping (shown below). On exocyclic N, alkyl chains better than methyl, generally. There was interest in the "DMAP"-type compound (like the one suggested by @drc007) which is NEU-0006672, which would need N-aklylating (which would be a challenge!).
Residual Q: Which of the NEU compounds might we be able to source by later this month?
Manual strings are needed in LabArchives. If you sketch molecules in LA, the metadata is not Googleable. This needs fixing if we're going to continue to use LA on a large scale, since the metadata need to be automatic.
Ensuring that commercial searching of compounds is installed in our workflow: @MFernflower to install something in the wiki to remind people of the need, in our day-to-day workflow, to search whether molecules are commercially available using resources like Enamine, MCule, Manifold.
Google indexing of OSA molecules. Does not happen - sheets are not indexed. How do we solve, to ensure we're findable. Are open CDD sheets Googleable? Could try a SMILES search on a known, unique compound?
@drc007 will look into this further with e.g. Datawarrior folks.
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