CCL: W:Computational drug design blues

 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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