Subject: SMILES databases - summary

From: Richard Bone <[email-masked]>
Date: Mon, 21 Jul 1997 12:08:30 +0100

Following up on my enquiry about SMILES databases last week, here is a brief
summary of the responses.

They fell into 3 different categories (besides the inevitable "please send us 
the answers ... "):

1) Why not just use a format-interchange program to convert a database in some 
   other format to SMILES?  (Or, just dump a selection of an existing database
   out specifying SMILES as the output option; or create some combinatorial
   library and do the same)

       [email-masked]
       [email-masked] (Terry Wells)
       [email-masked] (Steve Welford)

2) Try to find a way of automating their generation.  
   
       [email-masked] (Jonathan Brecher, CambridgeSoft Corporation )

3) Examples of SMILES databases already 'out there'.  

   a) 8,000 small organics.  
      Contact J. Eric Slone ([email-masked]).  

   b) Database of organic compounds (Possibly in SMILES, and probably used for
      QSAR).  
      Contact Lowell Hall ([email-masked]);  communicated by Tod Story,
      ([email-masked]). 

   c) First 4,000 (non metal-containing) entries of the NCI database.  

      Supplied by Wolfgang Utz ([email-masked]).  
      Available by FTP:
      (ftp://schiele.organik.uni-erlangen.de/pub/nci/nci4000.smi.gz)

   d) 400 example small molecules available for free.

      (http://esc.syrres.com/~ESC/examples.htm)

      A commercially available database with 100,000 SMILES and CAS-numbers
      available from Syracuse Research Corp. 
      
      Contact [email-masked]

In addition, I came across a web-site at Pomona College which contained a 
number of files of compounds organised by molecular empirical formula, and
containing their SMILES strings.

http://clogp.pomona.edu/medchem/chem/master/mf/ghindex.html

It does not appear to be possible to download these 'in batch', but it is a 
most \\formidable\\ source of data.  

Thanks to everyone for their input.

Richard Bone

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|  Richard G. A. Bone,  Ph.D.      |                                   |
|  Senior Computational Chemist    |                                   |
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