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kubin
2007 Aug 30
1
categorical variable coefficients in QSAR
...ar list:
I am interested in the following sort of problem, as is found frequently
in the field of QSAR. I have biological activity as a function of chemical
structure, with structure defined in a categorical manner in that the
SUBSTITUENT is the levels of the POSITION factor. For example, data from
Kubinyi (http://www.kubinyi.de/dd-12.pdf) for this type of analysis is
presented as follows:
factor para:
H
F
Cl
Br
I
Me
H
H
H
H
H
F
F
F
Cl
Cl
Cl
Br
Br
Br
Me
Me
factor meta:
H
H
H
H
H
H
F
Cl
Br
I
Me
Cl
Br
Me
Cl
Br
Me
Cl
Br
Me
Me
Br
observed biological activity:
7.46
8.16
8.68
8.89
9.25
9.30
7.52
8.16
8.30...