Call for Agenda Items for Online Meeting 10

[mattodd]

Updated due to meeting postponement: Meeting number 10 will happen on Monday July 27th at these times and at this location.

The two main items under discussion will be analog design (also #301 ) and metabolic clearance <-- this is a new post. A more detailed agenda is now needed, and slides will be sent round before the meeting.

Anyone like to suggest items for discussion below? These will then be incorporated.

[mattodd]

Current Composite Agenda:

1. Summary of Potency Data on Recent Sets of Compounds
   June 2015
   May 2015 Edinburgh
   November 2014
   July 2014

2. Analysis of Metabolic Data
   Recent Summary:
   http://malaria.ourexperiment.org/biological_data/8225
   All current data:
   http://openwetware.org/wiki/OpenSourceMalaria:Triazolopyrazine_%28TP%29_Series#Physicochem.2Fmetabolism.2FPK

Are there trends in the logD-clearance data - see #333

3. Analog Design for the Next 10 Compounds
   Main post: http://malaria.ourexperiment.org/the_osm_blog/11565/What_Should_We_Synthesise_Next.html
   See also issue Which Compounds Should We Synthesise Next? June 2015 #301

4. Summary of new Google Sheets, Informatics, Pubchem/Chembl mining of molecules etc (Chris Swain and Chris Southan)

5. Questions

Powerpoint and Other Files

[mattodd]

Hi @wvanhoorn - note the change in day to the 27th. It'd be really great if you could join us and describe the predictive work you've been doing.

[wvanhoorn]

Thanks for the heads up, I will be there on the 27th

[mattodd]

Hi @wvanhoorn great - would you be amenable to talking us through your approach for literally 2 minutes on Monday? All you'd need is a laptop and browser. I will take the last set of compounds you recommended as an image, but it'd be great if you could very quickly speak to the method. It is a tad early UK time.

[cdsouthan]

Extra slide (time permitting natch)

---

250 InChIs from OSM master sheet > PubChem mapping https://pubchem.ncbi.nlm.nih.gov/idexchange/idexchange.cgi
167 are CIDs in PubChem http://www.ncbi.nlm.nih.gov/sites/myncbi/christopher.southan.1/collections/48338932/public/ and 155 have a ChEMBL match

Suggestions
Optimise sheet (e.g. missing InChIKeys, round tripping between SMILES and InChI, rounding off significant figs)
Submit confirmed summary data as a PubChemBioAssay
Refresh (latest data) and extend ChEMBL submission
Deposit rest of the (73) structures into PubChem, including pending designs, but clearly labelled as transient virtuals (makes everything globally findable by similarity search)
Lock down in-house synonym mapping (structure > OSM >other? > MMV > ChEMBL ID > PubChem CID) and choose what you surface to ROW via ChEMBL/ PubChem

[mattodd]

Added - thanks, though we're under major time pressure. A data-focussed meeting later on might be a good idea. Sept?

Quick and basic question. Are the data in the Master sheet visible to Google? If not, do the data only become visible once we submit to a database?

[cdsouthan]

Fine - initial results exposed here anyway. AWK Google indexing is somewhat mysterious but we can of course do check seaches quickly. For exampe UYWFTHNNGLIMAY-UHFFFAOYSA-N seems to be surfacing from OSM instantiations and Chris's blog but not the Google doc directly

[wvanhoorn]

@mattodd I can present something on Monday, two minutes is very brief so it will be a wizz through

[mattodd]

Yes, great. If you're able to send me a slide beforehand for incorporation
into the deck that'd be useful, but no pressure.

On 27 July 2015 at 02:57, Willem van Hoorn [email protected] wrote:

@mattodd https://github.com/mattodd I can present something on Monday,
two minutes is very brief so it will be a wizz through

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[mattodd]

Meeting took place. Closing.