Copyright©2009 Antony Williams
Following on from my earlier post regarding our interest in aggregating physicochemical data for other groups to use in building their models and algorithms we announce that we are now depositing the data from QSAR world into ChemSpider and pointing back to the original sources on QSAR World. We harvest the SDF files, deposit onto ChemSpider and provide direct links into the original SDF file, with the appropriate titles, so that our users can proceed to gather the data for re-analysis if they find it of interest. An example record is here for Atovaquone where we list the links to data residing on QSAR world for download. The links can be seen under the supplemental information section as shown below where you can see links to seven different types of data. We have chosen, for the time being, to not deposit the values associated with these data onto ChemSpider as the data are very heterogeneous in representation even though they are all delivered as SDF files.