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

From: "Joerg K. Wegner" <wegnerj {} informatik.uni-tuebingen.de>
Date: Thu, 28 Apr 2005 17:35:20 +0200

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
> 

-- 
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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