Updated list of all submissions

UPDATED: 16:25 PST April 6, 2020

I have now moved all data relevant to the project to the following Github Repo, the README there should have all the pertinant details – though do let me know if there are questions.


UPDATED: Please see post above, all data now hosted in the linked Github Repo.

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750 as of today, cool! What is the frequency of update?Is it a periodic pull?@mc-robinson

Yeah, for right now it is just me running a script periodically, which is stupid haha. I really need to set up a cron-job, but that is on the long long list of things to be done.

@mc-robinson: Can you update this master list of all submissions with all submissions to date?

Yes, getting on this now!

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Ok, all 3 spreadsheets updated!

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Is it obvious to see which submissions were prior end of call 1 and which are the new ones?

Do these spreadsheets show which compounds have been submitted to Enamine for synthesis? Relatedly, do submissions have to be available as Enamine purchaseables in order to qualify for synthesis?

Good question @ggrand

Not yet… but coming!

No, purchasable is not a requirement. However, makable definitely is – with the emphasis on more simple syntheses for now (will likely use more step syntheses as we get more data about binding affinity). A few of your submissions actually look quite easy to make from what Enamine currently has in-house.

e.g. GAB-REV-70c-6

Will release more syntheses soon…

Got it – that’s super helpful to know. And glad to hear some of our submissions should be doable! We tried to center our designs around Enamine building blocks :slight_smile:

I notice a section entitled “patents.” If you’re looking to develop open access, freely available compounds for covid-19 use, this raises an important issue. Ensuring that the new molecules don’t infringe current patents as well? There’s certainly a new use/target that gives this tractability but we might have to also search the likes of Espacenet to ensure there’s no real overlap with the new molecules designed in this forum and ones covered by existing IP? Could that be factored in the design and selection process too? I’m probably asking a naive question, it’s probably already been dealt with, or the novelty of these molecules is such that it does not pose a problem, but best to ask this and look silly than not to ask it and we face a problem further downstream? Keep up the AMAZING work!!!

Hi @JSPEN, this is a very interesting question… That I’ll perhaps punt down the road a bit by saying that the main reason I searched Patents was for known synthetic routes to compounds, which are otherwise non-purchasable.

As for the deeper question, I’m sure others have more coherent thoughts than I in my slightly sleep deprived state; however, my feeling is that if we found an effective compound – if someone else has the IP that is not the end of the world (as long as it gets out there, and the world is then equipped with the knowledge that it is effective).

sorry to wake you up pal… At least I can use the forum now! I just thought if you had 3 advanced leads, 2 were open space, 1 was very close to a big pharma blockbuster (in the most extreme cases), you’d probably go for the first 2…

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Well if we get that choice, I think that is probably the right one! And glad you made it to the forum :smiley:

I notice the molecules containing alpha-ketoamide warhead are not present in the covalent_warhead_df.csv file.

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Thanks @Lyna, I’ll work on adding that SMARTS

Also, potentially very useful to others is this spreadsheet by @HollyFoster which has filtered the covalent compounds according to several filters.

All compounds passed the PAINS filter.

The first functional group filter removed: acid chlorides, sulfonyl chlorides, primary/secondary aliphatic amines, boronic acids, isocyanates, aromatic alcohols, aldehydes, aliphatic halogens and azides.

The second removed nitros and thio carbonyls.

The molecules that were rejected at each stage have been included on the sheets within the spreadsheet.

NOTE: you must download the file to excel since it has macros that do not work in Google sheets.

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