CCL: W:Computational drug design blues

 Sent to CCL by: "Srinivasan Parthiban" [parthiban-#-gvkbio.com]
 There must be few programs available on estimating the Synthetic
 feasibility Index. I have used it few years back using Tripos software. It
 is purely an empirical method where the calculation is based on the number
 of rings and the functional groups present in the molecule and so on.
  - Parthi
 -----------------------------------
 Srinivasan Parthiban
 Director-Informatics
 GVKBIO
 Vukan Towers
 #81 Tirumalai Pillai Road
 T. Nagar, Chennai 600 017 INDIA
 Ph:  +91-44-5212 5522/3399
 www.gvkbio.com
 ----------------------------------
 >
 > 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> To send e-mail to subscribers of CCL put the
 string CCL: on your Subject:
 > line>
 > Send your subscription/unsubscription requests to:
 > CHEMISTRY-REQUEST-#-ccl.net>
 >
 >
 >
 -----------------------------------
 Srinivasan Parthiban
 Director-Informatics
 GVKBIO
 Vukan Towers
 #81 Tirumalai Pillai Road
 T. Nagar, Chennai 600 017 INDIA
 Ph:  +91-44-5212 5522/3399
 www.gvkbio.com
 ----------------------------------