CCL: W:Computational drug design blues

From: Eugen Leitl <eugen.. -x- at -x- ..leitl.org>
Subject: CCL: W:Computational drug design blues
Date: Wed, 14 Sep 2005 21:06:45 +0200

 Sent to CCL by: Eugen Leitl [eugen... -x- at -x- ...leitl.org]
 On Wed, Sep 14, 2005 at 09:40:53AM -0500, CCL wrote:
 >
 > Sent to CCL by: "Phil Hultin" [hultin=-=cc.umanitoba.ca]
 > This question about the synthetic feasibility of a computationally-selected
 > drug candidate is a very good one, but unfortunately there is not a nice
 > simple answer.
 While not a substitute for organical synthesis database between
 one's own two ears, a variation on the candidate queried on supplier's
 catalogues, empirical reaction/structure databases like CAS or
 Spresi http://spresi.com/ (full
 disclaimer: operated by my employers)
 and/or a synthetic reaction planner will give a hint of how difficult a
 target in reaction space you're trying to reach.
 In drug discovery, a good diversity library is one already
 present in the commercial catalogues, or at most one or a
 couple of synthetic steps remote in structure space.
 --
 Eugen* Leitl <a href="http://leitl.org";>leitl</a>
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