CCL: in silico biotargets fishing - reverse screening



 Sent to CCL by: Andreas Bender [bender.andreas+*+gmail.com]
 Hi Andrew,
 There are several methods around to predict protein targets of small
 molecules, both ligand-based and structure-based ones.
 One example of the ligand-based approaches is SEA from the Shoichet
 group (http://sea.bkslab.org/) which is based on fingerprints. Last
 year also a webtool, PharmMapper, has been published which allows you
 to predict targets using pharmacophores, the address is
 http://59.78.96.61/pharmmapper/. So there are the web
 interfaces, but
 on the other hand it's also relatively easy to take all the
 bioactivity data from e.g. ChEMBL and train a multi-class model on
 fingerprints or any other descriptors you find relevant.
 A recent review article on the topic has been written by Ma et al.,
 http://www.ncbi.nlm.nih.gov/pubmed/20221898. We also wrote
 one in 2007
 which you can find here:
 http://dx.doi.org/10.1016/j.ddtec.2006.12.008. Currently I
 am
 finishing another review article on the topic, so if you (or anyone
 else on the list) is interested in receiving a copy when published
 please just let me know.
 Best wishes,
 Andreas
 --
 Andreas Bender, PhD
 Lecturer for Molecular Informatics
 Unilever Centre, Cambridge University
 http://www-ucc.ch.cam.ac.uk
 Personal: http://www.andreasbender.de
 On Fri, Jan 14, 2011 at 11:24 AM, Andrew Voronkov
 drugdesign[]yandex.ru <owner-chemistry-#-ccl.net> wrote:
 >
 > Sent to CCL by: Andrew Voronkov [drugdesign+*+yandex.ru]
 > Dear CCL users,
 > I have seen a very interesting presentation from Intelligand on biotargets
 in silico deconvolution for the known compounds. This is pharmacophore-based
 screening approach for some sets of biotargets. What are other methods, software
 and approaches available for in silico biotarget identification for compounds
 without know targets-mechanisms of action? The best of course would be to find
 some tools which is possible to use locally?
 >
 >
 > Best regards,
 > Andrew>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>;  
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 >