CCL: in silico biotargets fishing - reverse screening



Hi,
many approaches exists and can be classified in 3 groups:
1) Protein based. By comparing proteins, known binders from protein A can be predicted as binder of protein B if protein A and protein B are very similar. 
2) ligand based. By comparing ligands, if a molecule is similar to a known binder of a protein, then the molecule can be exected to bind this protein.
3) protein ligand based. By comparing complexes of protein ligands, target fishing is possible. In adittion, inverse docking is also possible.

I strongly recommend a recent review on that specific topic : http://onlinelibrary.wiley.com/doi/10.1002/minf.200900081/abstract

best regards
nathanael weill

On Fri, Jan 14, 2011 at 6:24 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



-= This is automatically added to each message by the mailing script =-
E-mail to subscribers: CHEMISTRY^-^ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST^-^ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
     http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
     http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
               
Nathanael WEILL, PhD
McGill University
Department of Chemistry
Otto Maass Building
801 Sherbrooke St. West, lab 206A
Montreal, QC, Canada
H3A 2K6

Phone: 514-398-5501
Fax: 514-398-3797
nathanael.weill^-^mail.mcgill.ca