Obtaining Aggregation Data

[mattodd]

So @qxsml @ucnvwqt is it correct that we don't have any aggregation data for the compounds we're studying? I'd thought that that was included in the spreadsheet, but is it not?

In that case we can ask for it, since it'd be easy to plot the correspondence to that too.

[ucnvwqt]

Ya, no experimental aggregation data is available in both the main and second data sheet.

[mattodd]

OK @ucnvwqt I can ask, but I need the original solubility datasheet uploaded to Github and (better) converted into a Google sheet that we can share. I also need the provenance (where the data came from) clearly described in the wiki section under the origins of this project. When all that is done I can request the data from the relevant people (whom I can ping here).

[ucnvwqt]

@mattodd I have included the google sheets for both datasets and some information regarding where the data came from under the origins of this project. I hope I can get the aggregation data as soon as possible because it's almost time for me to wrap things up. Thank you.

[mattodd]

OK, thanks @ucnvwqt - so, the question for @ahsgc @toluene44 and maybe @SumeraMalik123 is whether the compounds that have been measured for solubility have also been measured for aggregation behaviour? Do we have data on these (or other) compounds too? (Current data sheets are linked from this background page)

Anwar, Peter, as you can see thus far in #1 the correlation between measured and calculated solubility is poor (we're trying to figure out if it's really that poor!), so in the meantime it'd be very useful if we can also see how well computational tools do in predicting aggregation behaviour, or whether experimental aggregation behaviour is correlated well to some other, simpler computed value like logP.