Subject: molecular similarity

From: "W. Huber" <[email-masked]>
Date: Sun, 11 Apr 1999 06:04:13 +0200 (MET DST)

Dear CCLers,

I am looking for a method, or a software packet, that compares a 
"drug-like" molecule against a database of other such molecules. The 
comparison should be based on 3D structure and take into account 
conformational flexibility of the molecules. Additionally, I would like 
to use this together with a virtual database, i.e. one that consists of 
fragments that are assembled according to certain rules. It seems that 
the combinatorics of all that make compute time be an important issue.

I have found a number of references in the literature that offer partial 
solutions (SEAL, FLEXS, PLM, 3D-MCSS), so I would like to ask: 
- what is used by practioners in the field, 
- how they compare against each other (is there a relevant review?),
- have I maybe missed the one method that does it all. 

Best regards...

W. Huber
[email-masked]
Freiburg Center for Data Analysis and Modelling
Germany