CCL: Molecular descriptor selection
- From: Isaac B Bersuker <bersuker(0)cm.utexas.edu>
- Subject: CCL: Molecular descriptor selection
- Date: Wed, 9 Sep 2009 17:40:56 +0000 (UTC)
Sent to CCL by: Isaac B Bersuker [bersuker(-)cm.utexas.edu]
One possibility (rigorous, but not easy) is to employ QSAR without arbitrary
descriptors, see J. Comp.-Aided Mol. Des. 22, N 6-7, 423-430 (2008).
Dr. Isaac B. Bersuker
Institute for Theoretical Chemistry
The University of Texas at Austin
Chem & Biochem Department
1 University Station A5300
Austin, TX 78712-0165
Phone: (512) 471-4671; Fax: (512) 471-8696
E-mail: bersuker- -cm.utexas.edu
----- Original Message -----
> From: "Sangeetha Subramaniam srdshigella .. gmail.com"
To: "Isaac B. Bersuker" <bersuker- -mail.cm.utexas.edu>
Sent: Wednesday, September 9, 2009 7:46:35 AM GMT -06:00 US/Canada Central
Subject: CCL: Molecular descriptor selection
Sent to CCL by: "Sangeetha Subramaniam" [srdshigella],[gmail.com]
I have a query and would be glad to hear all your suggestions.
While building a model for a set of compounds, how does one make the choice of
molecular descriptors. As more than thousands of them can be calculated, it
looks good to use all of them. But will it make sense?
What methods/packages can be used in deciding the right choice of descriptors?
Can you please post relevant software that can be used here..