Subject: Re: molecular similarity, access restrictions rectified

From: Andreas Bender <ab454/at/cam.ac.uk>
Date: 15 Mar 2005 08:05:37 +0000

Dear all,

Access to the similarity search at 
http://cheminformatics.org/simsearch is now open to everyone. During 
setup restrictions to local IP addresses were applied and I simply 
didn't delete the .htaccess file. Shame on me - the infinite 
enlightenment of a PhD obviously still has to dawn upon me.

My sincerest apologies and thank you for everyone who replied so far. 
Please contact me in case of any further comments. For details see 
the attached mail below.

Best wishes,
Andreas

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

On Mar 14 2005, Andreas Bender wrote:

> > 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.
> 
>