Series 4: Basic Search Needed on Active Compounds #87

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mattodd opened this Issue Sep 10, 2013 · 10 comments

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@mattodd
OpenSourceMalaria member

Taking some of the known actives in the briefing document, searches need to be done for known analogs that are either commercially available or reported in the literature.

Those sources need to then be inserted in the Wiki here:
http://openwetware.org/wiki/OpenSourceMalaria:Triazolopyrazine_%28TP%29_Series#Other_Sources_of_Compounds_in_this_Series

Chris, you interested?

@cdsouthan

Of course, but please ask the scribes of the otherwise excellent briefing document to add the full set of molecular specifications (IUPAC,SMILES, InChI) and deposit SD files into GitHub. I have found the structures you have on the Wilki but my preliminary searches indicate they are PubChem negative. In this case, arranging a direct submission to ChEMBL Malaria, with the activity data, would obviusly be exellent for global surfacing and connectivity.

@cdsouthan

Couldnt immediately see how to asssign the "issue" to me. Can you do that ?

@mattodd
OpenSourceMalaria member

Just tried to add you by making a team that included this repo. Didn't work. Pinging expertise of @miike

@cdsouthan cdsouthan was assigned Sep 29, 2013
@mattodd
OpenSourceMalaria member

Never mind - got it.

@mattodd
OpenSourceMalaria member

We've not yet done this search, right, @cdsouthan . I'm not hassling, just making sure that you've not searched and just not uploaded. I am gradually adding info from briefing doc to Series 4 wiki, but I think we need a search on a simple compound with 1) an ether and ii) an amide in the north position. Know what I mean?

@sabinllm

Has anyone done thorough searches in commercial databases such as Cortellis and Integrity? @PaulWillisMMV ?

@cdsouthan

Interesting question that I could comment on but a) could you please provenance yourself sabinllm ? (strange google hits) and b) possibly move this over to a more recent thread (since I did some PubChem searches already). As a general point @mattodd I suggest that everyone engaging here needs to be uneqivocally identifiable.

@sabinllm

Hi Chris! My name is Sabin Llona-Minguez. I work at the Karolinska Institute (Stockholm), I have been collaborating with OSM for a few months and I have posted here before regarding other project issues. Sorry if this is not the right thread, I have been "off the grid" lately. Could you please point me in the right direction? Cheers

@cdsouthan

No problem Sabin. Apolgies I found u eventually on Github but oddly not directly via the glyph link. I shall try to answer the question and @mattodd could move this thread if necessary. Yes, it would certainly be interesting to mine the Thomson Reuters databases (including Integrity) under the Cortellis front-end but I'm not sure how much exclusive content it would have, they only pick up whats public after all. JFTR the Sydney team have SciFinder and I keep an eye on PubChem as well as SureChEMBL so collectively we are well covered. However,I would like to be able to search GOSTAR from GVKBIO since it is more SAR-centric than Thomson or SciFinder.

@sabinllm

No worries Chris. You are right, SciFinder+PubChem+SureChEMBL is a great combo. But if you still have concerns regarding novelty/IP, I can run some searches on the Thomson Reuters databases, just to be sure.

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