CCL: Docking programs
- From: "Axel Mathieu" <AMathieu_-_tranzyme.com>
- Subject: CCL: Docking programs
- Date: Fri, 23 Feb 2007 15:29:57 -0500
Sent to CCL by: "Axel Mathieu" [AMathieu|*|tranzyme.com]
There's a group of computational chemists headed by Ghislain Deslongchamps at
the University of New Brunswick working on "reverse docking" for the
design of catalysts. The have been using MOE to do this. Maybe you'll find what
you need in their publications - you may be able to find their presentation on
the Chemical Computing Group User group meeting site (ca 2 years ago) http://www.compchem.com.
Hope this is what you're looking for,
Axel Mathieu, Ph.D.
Scientist, Structural Studies and NMR Support
Tranzyme Pharma Inc.
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> From: owner-chemistry]-[ccl.net [mailto:owner-chemistry]-[ccl.net]
Sent: 23 février, 2007 03:03
To: Axel Mathieu
Subject: CCL: Docking programs
Sent to CCL by: chupvl [chupvl:gmail.com]
I think it's interesting problem - there are a lot of methods to replace
natural amino acids woth various linkers,
rigid or not. Thou yuo can go from the opposite point of view compiling
the library of such kind of linkers.
Ronald L Cook cookrl===tda.com wrote:
> Sent to CCL by: "Ronald L Cook" [cookrl###tda.com]
> Dear CCLers
> Many of the docking programs available calculate a fit between a host (e.g.
an enzyme, etc) and a small molecule to look for small molecule drugs. My
interest/need lies in the opposite direction. Does anyone know of a program
that takes a guest and (using for example a genetic algorithm or other
equivalent stochastic optimization method) builds a small peptide (or other
molecular backbone) chain that provides a good fit to the small molecule?
> Ronald Cook
> Principal Scientist
> TDA Research, Inc.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt