CCL: W:Computational drug design blues

["Sandeep Kumar" <kumarsan\a/jhu.edu>]

 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\a/jhu.edu