CCL: W:Computational drug design blues

 Sent to CCL by: Eugen Leitl [eugen... -x- at -x-]
 On Wed, Sep 14, 2005 at 09:40:53AM -0500, CCL wrote:
 > Sent to CCL by: "Phil Hultin" []
 > 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 (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="";>leitl</a>
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