From owner-chemistry -x- at -x- ccl.net Wed Sep 14 11:47:23 2005
From: "CCL" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL: W:Computational drug design blues
Message-Id: <-29147-050914112425-8320-2NbaQmdzjXHCm+8GjNpz2w{:}server.ccl.net>
X-Original-From: Sivanesan Dakshanamurthy <sd233{:}georgetown.edu>
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Date: Wed, 14 Sep 2005 10:23:52 -0400
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Sent to CCL by: Sivanesan Dakshanamurthy [sd233{:}georgetown.edu]
Dear Dr. Sandeep  Kumar:
As quick answer to your question:
there are several programs could tell you synthetic feasibility of a particular compound. for quick guidance if you google it, you will get lot answers to your questions.
best,
-Siva  

D.Sivanesan, Ph.D.
E401, New Research Building,
Macromolecular Core (molecular modeling) & Dept. of Oncology,
Lombardi Cancer Center (NCI Comprehensive Cancer Center), 
Georgetown University, Washington DC 20057
URL: www.georgetown.edu/faculty/sd233
Phone: 202-687-2347


----- Original Message -----
> From: CCL <owner-chemistry{:}ccl.net>
Date: Wednesday, September 14, 2005 10:10 am
Subject: CCL: W:Computational drug design blues

> 
> Sent to CCL by: "Sandeep  Kumar" [kumarsan\a/jhu.edu]
> Dear CCLers: 
> 
> I need some advice about the drug discovery/design. Using 
> structure based design, one could develope several potential small 
> molecular inhibitors/drugs for a given protein target. Many of 
> these compounds may appear very attractive as they satisfy all 
> lipinski's rules and your requirements for selectivity/specificity 
> and may even have desirable solubility/ADME profiles. These days 
> its possible to incorporate all these features right at the 
> computational design stage. However, the organic synthesis of the 
> compound still remains a bottleneck as it turns out that many of 
> the designed compounds are 'hard' to synthesize or may require 
> many steps of synthesis. I was wondering if there are some simple 
> guidelines in the form of literature or 'hands on' experience 
> available which could tell the computational/medicinal chemist 
> whether a designed compound would be easy or hard to synthesize 
> before he/she talks to the organic chemist.
> 
> All your responses are greatly appreciated.
> 
> Yours sincerely
> Sandeep Kumar, Ph.D. 
> Johns Hopkins University,
> Dept. of Biology, 
> 106 Mudd Hall, 
> 3400 N. Charles St. 
> Baltimore, MD 21218. 
> Phone: 410-516-8433
> Email: kumarsan{:}jhu.edu
> 
> 
> 
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