[R] R and QSAR equations

james metz jmetz at comcast.net
Fri May 24 19:30:47 CEST 2002

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.

    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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