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 and biological data tab-delimited or excel file. In which fist
value colum of each row is biological value and rest all are its
descriptors.
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 ~ 1500 molecular descriptors per molecule. How I can use R to find
the optimal (smallest) set of descriptors to fit the data ?
If you have any idea about this using other software the please also
suggest me.
I am a new user of R. I am trying to use R for this. Please reply me at
this mail ID because I have not joined R help group.
Thanking you
--
Nitish Kumar Mishra
SRF, BIC, IMTECH,
Chandigarh, India
E-Mail Address:
nitish_km at yahoo.com
nitish at imtech.res.in