From owner-chemistry@ccl.net Wed Sep 14 13:17:59 2005 From: "CCL" To: CCL Subject: CCL: W:Computational drug design blues Message-Id: <-29148-050914131547-17480-2NbaQmdzjXHCm+8GjNpz2w-#-server.ccl.net> X-Original-From: Alessandro Contini Content-transfer-encoding: 8BIT Content-type: text/plain; charset=ISO-8859-15 Date: Wed, 14 Sep 2005 19:15:34 +0200 MIME-version: 1.0 Sent to CCL by: Alessandro Contini [alessandro.contini-#-unimi.it] Hi, I saw the potential of the Hanessian's software CHYRON and I found it quite impressive. I think that it could be a good solution for your question. Regards Alessandro Contini Il giorno mer, 14/09/2005 alle 10.12 -0400, CCL ha scritto: > 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> > > -- Alessandro Contini, Ph.D. Istituto di Chimica Organica "Alessandro Marchesini" Università degli Studi di Milano, Facoltà di Farmacia Via Venezian, 21 20133 Milano Tel. +390250314480 Fax. +390250314476 e-mail alessandro.contini-#-unimi.it