CCL: W:Computational drug design blues

 Sent to CCL by: Sivanesan Dakshanamurthy [sd233{:}]
 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
 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
 Phone: 202-687-2347
 ----- Original Message -----
 > From: CCL <owner-chemistry{:}>
 Date: Wednesday, September 14, 2005 10:10 am
 Subject: CCL: W:Computational drug design blues
 > Sent to CCL by: "Sandeep  Kumar" [kumarsan\a/]
 > 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{:}
 > -= This is automatically added to each message by the mailing
 > script =-
 > To send e-mail to subscribers of CCL put the string CCL: on your
 > Subject: line>
 > Send your subscription/unsubscription requests to: CHEMISTRY-
 > HOME Page:   | Jobs Page:
 > If your is mail bouncing from domain due to spam filters,
 > please>
 > +-+-+