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OpenSourceMalaria / OSM_To_Do_List

Action Items in the Open Source Malaria Consortium
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Check Scheme of all Known OSM Series 4 Amides on wiki #222

Closed mattodd closed 10 years ago

mattodd commented 10 years ago

Now that we have the PDF of structures vs potencies

http://malaria.ourexperiment.org/biological_data/10041

we need to make sure that the current diagram on the wiki of all the known amides is complete and accurate. @tscmacdonald can you please do this before the meeting on Thursday pm Sydney time.

Please check through the PDF and make sure all the amides are there. Check the structures are correct and the potencies are accurate. If the potencies differ, use the number in the PDF and replace the number in the wiki. As you can see on the wiki page, compounds containing amides but with variations in other parts of the structure are already covered elsewhere - we're interested in this section in just the simple amides with essentially the rest of the triazolopyrazine structure intact. If you find amides with small differences in e.g. the aryl ring attached to the triazole, or other trivial changes, group those elsewhere in the same diagram.

In case of any changes, the original chemdraw is here:

http://malaria.ourexperiment.org/osdd_malaria_shared/8585

if you make any changes, upload the chemdraw you create, and its .png, back to that same ELN page with a new file name, then upload the .png to the wiki and replace the original picture.

For any compounds that you add in to the wiki, check the MMV codes vs. the strings section at the bottom of the page. They ought to be there already, but if they're not there, add them in. The strings go in numerical order and are of the form

MMV code (in bold) space SMILES space InChI space

(but you can see the pattern when you edit the page).

For the moment don't add in any other amides, such as the ones you and Alice have made. We'll do that once we have IC50s.

Once you're done, close this issue.

tscmacdonald commented 10 years ago

Done: MMV672624 was missing, and has been added.

mattodd commented 10 years ago

Nice spot Tom, that's great. Actually an interesting compound - useful comparison with MMV669001 in terms of rigidity. Minor point - when replacing pix on the wiki, you can if you want keep the filename the same, since it records the changes in revision history, but what you did was fine.