CCL: Docking programs

 Sent to CCL by: "Axel Mathieu" [AMathieu|*|tranzyme.com]
 Hello Ronald,
 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
 ---------------------------
 Axel Mathieu, Ph.D.
 Scientist, Structural Studies and NMR Support
 Tranzyme Pharma Inc.
 Phone: 819.820.6840
 Fax:     819.820.6841
 http://www.tranzyme.com
  
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 -----Original Message-----
 > 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]
 Hello,
 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.
 Chupakhin Vladimir
 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?
 >
 > Thanks
 > 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