Subject: Cheminformatics Programs, QSAR Datasets Links Available

From: Andreas Bender <ab454*at*cam.ac.uk>
Date: 01 May 2004 12:25:58 +0100

Dear CCL'lers,

During my PhD I came across quite a number of cheminformatics-related 
programs (or libraries for your own programs) and lots of QSAR (Solubility, 
Toxicity, Caco-2 permeability, hERG affinity, etc.) datasets.

I now compiled a list of both datasets and programs which I found useful at 

http://www.cheminformatics.org

The datasets (which link to external websites or are drawn by hand) always 
contain molecular structures, in contrast to some other dataset 
collections. This facilitates the generation of descriptors one prefers. 
Please just contact me if you would like to include information - or if you 
find errors in the structures (for which I already apologize.) Right now, 
close to 20 datasets are available, ranging in size from ~20 to several 
thousand structures and covering a range of properties like Caco-2 
permeability, standard QSAR datasets, aequeous solubility etc..

The linklist is classified by genre of the program or other resource and 
should (in principle ...) by up-to-date. It's using phplinks, so links can 
be checked for validity automatically and new resources can be submitted by 
users. So far classification is far from being perfect, but given the 
additional search facility one should usually find what one is looking for. 
There are close to 300 links in there right now, mainly to computer 
programs (classified by area like docking/alignment, file format tools, QM, 
MM/MD, etc.), but also to relevant university websites, databases and other 
resources.

I hope some of you find these resources useful,
Best wishes,
Andreas

-- 
Andreas Kieron Patrick Bender - http://www.andreasbender.de
ab454*at*cam.ac.uk - Andreas.Bender*at*Alumni.TU-Berlin.DE