Subject: Re: molecular similarity

From: Andreas Bender <ab454[at]cam.ac.uk>
Date: 14 Mar 2005 18:43:54 +0000

> Hi, Is there a web server where one can submit SMILES or molfiles 
> and have a Tanimoto similarity score computed? Thanks, Don

Hi Don and everyone interested,

I just set up a web form for similarity searching at the following 
URL: http://cheminformatics.org/simsearch/

You can upload a query and a library (restricted to 1000 structures 
for traffic reasons) and the script will score and rank the library 
structures according to Tanimoto simimilarity to the query. Circular 
fingerprints ("MOLPRINT 2D") are used for this purpose; mol2 input 
format is required. (Might include the conversion from other formats 
in the future if I have time.)

The descriptor has been recently validated and published in J. Chem. 
Inf. Comput. Sci. , 2004, 44, 170-178 ( DOI 
http://dx.doi.org/10.1021/ci034207y ) and J. Chem. Inf. Comput. Sci. 
, 2004, 44, 1708-1718 ( DOI http://dx.doi.org/10.1021/ci0498719 ) on 
several datasets from the MDDR.

Source code / binaries for local installation can also be obtained 
> from me (for Linux and IRIX). Access to the web site as well as the 
tools themselves are free (feel free to invite me for a pint if you 
find the tool useful :-) ). And if you are looking for a postdoc in 
virtual screening or other areas of ligand-based drug design from 
early next year on - any location worldwide, interesting work more 
important than pay, you are more than welcome to contact me.

Best wishes,
Andreas

P.S.: I tested the site on Windows and Linux with Netscape, IE and 
Konqueror - if there are any strange error messages or otherwise 
unexplicable behaviour please inform me.

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