CCL: free software for metabolites prediction

 Sent to CCL by: Patrik Rydberg [pry(a)sund.ku.dk]
 If you are looking for P450 mediated metabolism there are two that are easily
 accessible and working that can suggest the site of metabolism (without giving
 you the actual product)
 SMARTCyp http://www.farma.ku.dk/smartcyp/ (download and web server)
 RS-Predictor http://reccr.chem.rpi.edu/Software/RS-WebPredictor/ (only
 available online)
 There is also an implementation of SMARTCyp in the ToxTree software which
 actually gives you the product structure http://toxtree.sourceforge.net/ (download)
 And for general metabolism (enzyme non-specific) there is MetaPrint2D, which
 predict sites of metabolism, and has an experimental implementation of
 metabolite prediction as well
 http://www-metaprint2d.ch.cam.ac.uk/metaprint2d/
 MetaPrint2D is also implemented in Bioclipse http://www.bioclipse.net/
 There are some other ones as well, but I'm not that familiar with how updated
 and easily accessible they are, or exactly what they can do
 OECD QSAR Toolbox http://www.oecd.org/env/ehs/risk-assessment/theoecdqsartoolbox.htm
 SOMEViz http://www.ncbi.nlm.nih.gov/pubmed/22894162
 MetaPred http://crdd.osdd.net/raghava/metapred/
 Best regards,
 Patrik Rydberg
 -----Original Message-----
 > From: owner-chemistry+pry==sund.ku.dk!A!ccl.net [mailto:owner-chemistry+pry==sund.ku.dk!A!ccl.net] On Behalf Of Andrew
 Voronkov drugdesign[A]yandex.ru
 Sent: Monday, September 09, 2013 08:09
 To: Patrik Rydberg
 Subject: CCL: free software for metabolites prediction
 Sent to CCL by: Andrew Voronkov [drugdesign##yandex.ru] Dear CCL users, are you
 aware of some free software programs (analogs to MetaCore, MetaSite and MetaDrug
 for example), which can estimate metabolic transformations and metabolism
 products for the small molecules?
 Best regards,
 Andrewhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt