Re: CCL:QSAR Datasets (and others) - Call for Data

 Hi Andreas,
 thanks for the new 'Graph Mining' section, and please
 1. update the MolFea link to:
 http://www.predictive-toxicology.org/cgi-bin/molfea/molfea.cgi
 2. and add the LAZAR link:
 http://www.predictive-toxicology.org/lazar/form.php
 3. Add cross-links from:
 http://hms.liacs.nl/index.html
 Kind regards, Joerg
 
 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
 
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 Dipl. Chem. Joerg K. Wegner
 Center of Bioinformatics Tuebingen (ZBIT)
 Department of Computer Architecture
 Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany
 Phone: (+49/0) 7071 29 78970
 Fax: (+49/0) 7071 29 5091
 E-Mail: mailto:wegnerj {} informatik.uni-tuebingen.de
 WWW:    http://www-ra.informatik.uni-tuebingen.de
 --
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