[R] R and QSAR equations

[Yanicky, Richard]

I am also interested in solving the same problem. I have not seen a reply to
your question on the list. Did someone reply directly to you and did not
copy the list?

Thank You,

Richard Yanicky

-----Original Message-----
From: james metz [mailto:jmetz at comcast.net] 
Sent: Friday, May 24, 2002 1:31 PM
To: r-help at stat.math.ethz.ch
Cc: jmetz at comcast.net
Subject: [R] R and QSAR equations

Hello R Users,

    I am interested in using R to generate quantitative structure-activity
relationships (QSARs) for small molecules given
a set of molecular descriptors (the X's) and biological data (Y's) (usually
tab-delimited data files).

    Has anyone done this using R ?  Would you be willing to share your R
scripts (or ideas) for doing this with me ?
I am particularly interested in R codes for optimizing variable selection as
well as validation of the generated QSAR equations, since
I have software that can generate ~ 1500 molecular descriptors per molecule.
How do you coax R to find the optimal (smallest) set
of descriptors to fit the data ?

    I am a new user of R.  I am trying to learn the ins and outs of this
powerful software.  Sorry if this sounds like a trivial request.

    Thanks,
    Jim Metz


James T. Metz, Ph.D.
Computational Chemist
2119 Maple Creek Circle
Ann Arbor, MI  48108

jmetz at comcast.net

(H) 734-429-5075


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