CCL: W:Computational drug design blues

 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