CCL: W:Computational drug design blues
- From: "Sandeep Kumar" <kumarsan\a/jhu.edu>
- Subject: CCL: W:Computational drug design blues
Sent to CCL by: "Sandeep Kumar" [kumarsan\a/jhu.edu]
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.
Sandeep Kumar, Ph.D.
Johns Hopkins University,
Dept. of Biology,
106 Mudd Hall,
3400 N. Charles St.
Baltimore, MD 21218.