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Date: Thu, 18 Jan 96 08:01:48 +0100
From: thomas_w&$at$&btm2x2.mat.uni-bayreuth.de (Thomas Wieland)
Message-Id: <9601180701.AA21305: at :btm2x2.mat.uni-bayreuth.de>
To: chemistry: at :www.ccl.net
Subject: Simulations in Combinatorial Chemistry



Dear Netters,

I try to learn more about Combinatorial Chemistry. I have checked
the NetSci issue last summer and some review articles like the ones
by Gallop, Gordon, Barrat et al. (J. Med. Chem. 37). Most papers
only tell how a combinatorial library is built experimentally. Since I have no 
laboratory, but just a computer, I want to do this as a simulation,
i.e. generate the diversity in a file and apply a similarity
search (or any other) method for screening.
Last spring there was a paper by T. Carell, J. Rebek et al. in
Chemistry & Biology, which was quite detailed. Unfortunately
I couldn't find any other.

Has anyone experiences in that field? I would be grateful to receive some
pointers to literature describing the rules and techniques of building
combinatorial libraries in simulation (or anything in this direction).

I would also be happy to find some experts willing to answer my questions
once in a while (isn't this the aim and the advantage of the e-mail age?).

Many thanks and best regards,

Th. Wieland



Thomas Wieland               +---------------+
Dipl. Math.                  |+----    +----+|   "Es irrt der Mensch,
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