Atomwise molecules

[danaklug]

We have had a very generous pro bono contribution from the folks at Atomwise, a private sector company with expertise using AI in drug discovery. They've designed >90 (!) potential MurE inhibitors which have been synthesized and sent to UCL. We are currently finalizing arrangements to have them tested at Warwick and Oxford.

The compounds have been added to the OSA molecules spreadsheet and an Excel spreadsheet and sdf file are available.

I've done some initial clustering using DataWarrior with a similarity cutoff of <0.65. Clusters are shown below:

The structures of singletons are shown below:

These images are also available as Chemdraw files (clusters and singletons).

[bendndi]

NICE! Got to love AI companies who put their money where their mouth is, and Atomwise are really good at this. If anything comes out of this we should really make a lot of noise about it :-)

[bendndi]

@danaklug Can you send out a tweet about this?

[danaklug]

@danaklug Can you send out a tweet about this?

@bendndi Done!

[mattodd]

Screen against MurE completed.
https://github.com/opensourceantibiotics/murligase/wiki/XChem-EcMurE-Atomwise-library-1

[mattodd]

I'm wanting to correlate the compounds with their activities in the SPR, X-ray and inhibition experiments. It'd be good to do that graphically, to try to spot commonalities. However, the above chemdraws have only OSA codes and the Excel has only Atomwise codes. The master list does not have Atomwise codes. Is there a file that has all codes, so that we can cross-check the numbers etc? @edwintse @danaklug @LauraDS1
Will also need to cross-check with @AJLloyd105 codes from today's powerpoint.

[AJLloyd105]

Hi, If I have interpreted our excel spreadsheet correctly (I am sending you the appropriate section), AW17 = Z96276316 AW49 = Z45493066 AW53 = Z45479947 Best Wishes, Adrian From: Mat Todd ***@***.***> Sent: 13 September 2022 17:23 To: opensourceantibiotics/murligase ***@***.***> Cc: Lloyd, Adrian ***@***.***>; Mention ***@***.***> Subject: Re: [opensourceantibiotics/murligase] Atomwise molecules (#33) I'm wanting to correlate the compounds with their activities in the SPR, X-ray and inhibition experiments. It'd be good to do that graphically, to try to spot commonalities. However, the above chemdraws have only OSA codes and the Excel has only Atomwise codes. The master list does not have Atomwise codes. Is there a file that has all codes, so that we can cross-check the numbers etc? @edwintse<https://github.com/edwintse> @danaklug<https://github.com/danaklug> @LauraDS1<https://github.com/LauraDS1> Will also need to cross-check with @AJLloyd105<https://github.com/AJLloyd105> codes from today's powerpoint<https://github.com/opensourceantibiotics/murligase/tree/master/Talks_Meetings_Events/2022%20Sept%20Meeting>. — Reply to this email directly, view it on GitHub<#33 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AY5MUXDACN7WVHDOFQ5FGMDV6CS73ANCNFSM4TYYJ7UA>. You are receiving this because you were mentioned.Message ID: ***@***.******@***.***>>