ChemTaverna Workflows of ONS Web Services now on MyExperiment
I'm pleased to report that one of the collaborations initiated at the Berkeley Open Science conference last month is progressing very well.
The resulting spreadsheet can then be sorted by predicted solubility to recommend products that are more likely to precipitate from the reaction mixture. In this particular example Ugi products derived from boc-glycine are predicted to have a low solubility in methanol. The least soluble compound is predicted to have a solubility of only 0.07MIn this library, Ugi products derived from boc-methionine are predicted to be too soluble to precipitate. For example this Ugi product has a predicted solubility of 3.7 M.
(note: ChemSpider has a tendency to draw the minor tautomer for some amides and carbamates)
Another workflow handles the prediction of Abraham descriptors.
This workflow processes the prediction of solubility for a given solute and solvent.
The main rationale for incorporating web services derived from our Open Notebook Science projects into Taverna is leverage. MyExperiment already benefits from a vigorous community of developers in the bioinformatics arena. With the growth of the ChemTaverna initiative, the integration of cheminformatics and bioinformatics workflows should become seamless.
By making our solubility and chemical reaction web services available in formats that are convenient for others to use it increases the opportunities that our work will be actually useful. It also makes it easier for us to leverage the resources made available by others for our own applications in drug discovery and reaction design.
Essentially this means that we have extended the reach of the information cascade triggered by the recording of an experiment in a laboratory notebook and a very simple abstraction process to represent that experiment in a semantically addressable format.