Re: opendata QSAR data sets?

Dear Rajarshi and Dear All,

> > > > should we attempt to set up a repository for opendata QSAR data
> > > > sets, like [1] [i.e., the datasets at cheminformatics.org]

At least in my perception those datasets have been used by a couple 
of people, judging from downloads and a couple of presentations, so 
it seems to be a useful idea. I am not sure I will update the list as 
initially planned due to time restraints, but I am certainly more 
than happy to see public QSAR and related datasets for methods 
comparisons etc. as a common benchmark.

If you follow up on this idea the following two links to similar 
websites might also be interesting to yo:

http://cdb.ics.uci.edu/CHEM/Web/cgibin/LearningDatasetsWeb.py 
(somewhat resembling the source mentioned before) and

http://www.qsarworld.com/qsar-datasets.php?mm=5 (which manually 
curated about 40 additional datasets from literature - this website 
also has a list of links to related database directories.)

Maybe these are worthwhile resources - if you are planning to include 
the databases from cheminformatics.org I am very happy with it. In 
this case let me know so I can go through the individual datasets and 
see if I need to check back with the authors on some of them (but I 
am pretty sure it will be fine).

Best wishes,
Andreas

--
Andreas Kieron Patrick Bender - http://www.andreasbender.de
Postdoctoral Fellow (Lead Discovery Informatics, LDI)
Novartis Institutes for BioMedical Research, Cambridge/MA