CCL: Computational drug design blues

 Sent to CCL by: Sivanesan Dakshanamurthy [sd233/./georgetown.edu]
 With hot topic of discussion started initially from my answer for the question
 of "Synthetic Feasibility", I would agree organic chemists important.
 At the same time one may want realize that synthetic feasibility incorporated in
 some programs with the consultation of expert organic chemists, not by
 computational chemists alone atleast. So one cannot throwout the computational
 prediction of synthetic feasibility to the bin. Prediction will give you raw
 guidance for the drug discovery people when doing virtual screening with large
 number datasets.
 -Siva
 D.Sivanesan, Ph.D.
 E401, New Research Building,
 Macromolecular Core (Molecular Modeling) & Dept. of Oncology,
 Lombardi Cancer Center (NCI Comprehensive Cancer Center),
 Georgetown University, Washington DC 20057
 Phone: 202-687-2347
 ----- Original Message -----
 > From: CCL <owner-chemistry/./ccl.net>
 Date: Wednesday, September 14, 2005 9:36 pm
 Subject: CCL: Computational drug design blues
 >
 > Sent to CCL by: [Mitchell.Polley(!)csiro.au]
 > I think they were referring to the Synthetic Feasibility score in the
 > "LeapFrog" module of Sybyl by Tripos (www.tripos.com). I don't
 > think it
 > was ever published, as it was only ever a very rough guideline.
 > You may
 > be able to get more information from the Tripos website or technical
 > support group (again through their website).
 >
 > Regards,
 >
 > Mitch
 >
 >
 > > Sent to CCL by: Andrew Fant [fant{:}pobox.com]
 > > By any chance, can you give a pointer into the literature on
 > > that index?
 > > I'm not able to get into chemical abstracts at the moment, but both
 > > google and google scholar had no hits at all on "synthetic
 > feasibility> index"
 > >
 > > Thanks,
 > > 	Andy
 > >
 > >
 > > CCL wrote:
 > > > 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
 > >
 > >
 > >
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