Subject: QSAR Datasets (and others) - Call for Data

From: Andreas Bender <ab454 :: cam.ac.uk>
Date: 28 Apr 2005 10:23:18 +0100

Dear CCL'lers,

About one year ago we set up a molecular dataset repository which can 
be accessed freely at http://www.cheminformatics.org

We would like to extend our directory from the current 36 datasets 
further to make it even more useful to visitors. Therefore: If you 
have published any study relating molecular structures to their 
properties we would kindly like to enquire whether it is possible to 
make this dataset available. This will enable scientist to compare 
methods more easily - and ensure you their (and my) eternal 
gratitude.

The directory now comprises 36 classified datasets. Omong others the 
categories comprise binary datasets [active/inactive against a 
particular target], QSAR and QSPR datasets, and toxicity, metabolism 
and permeability datasets. They include molecular structures in most 
cases, usually in SMILES or SD format, in order to facilitate the 
generation of any descriptor, as well as measured properties. The web 
site has also been featured in Current Opinion in Drug Discovery and 
Development recently (2004 7(4), 393-394) and enjoys about 30 
visitors every day.

It is your choice whether we link to your website or host the dataset 
ourselves. In the simplest case you just have to send us your data - 
we will do the rest.

Please note that this repository is restricted to published 
structure-property datasets and is no general repository of molecular 
structures. Therefore it is complementary to several other 
initiatives in this area which aim at providing more comprehensive 
databases.

Have a good spring,
Looking forward to hearing from you,
Andreas

-- 
Andreas Kieron Patrick Bender http://www.andreasbender.de