pyrimidines: Activity in pyrimidines

Description

Structural information on 74 2,4-diamino- 5-(substituted benzyl) pyrimidines used as inhibitors of DHFR in E. coli. There are 3 positions where chemical activity occurs and 9 attributes per position leading to 27 total predictors. One predictor had no variability and was removed from the data set. 26 chemical properties of 74 compounds and an activity level

Usage

data(pyrimidines)

Arguments

Format

A data frame with 74 observations on the following 27 variables.

p1.polar: measured on a [0,1] scale
p1.size: measured on a [0,1] scale
p1.flex: measured on a [0,1] scale
p1.h.doner: measured on a [0,1] scale
p1.h.acceptor: measured on a [0,1] scale
p1.pi.doner: measured on a [0,1] scale
p1.pi.acceptor: measured on a [0,1] scale
p1.polarisable: measured on a [0,1] scale
p1.sigma: measured on a [0,1] scale
p2.polar: measured on a [0,1] scale
p2.size: measured on a [0,1] scale
p2.flex: measured on a [0,1] scale
p2.h.doner: measured on a [0,1] scale
p2.h.acceptor: measured on a [0,1] scale
p2.pi.doner: measured on a [0,1] scale
p2.pi.acceptor: measured on a [0,1] scale
p2.polarisable: measured on a [0,1] scale
p2.sigma: measured on a [0,1] scale
p3.polar: measured on a [0,1] scale
p3.size: measured on a [0,1] scale
p3.flex: measured on a [0,1] scale
p3.h.doner: measured on a [0,1] scale
p3.h.acceptor: measured on a [0,1] scale
p3.pi.doner: measured on a [0,1] scale
p3.polarisable: measured on a [0,1] scale
p3.sigma: measured on a [0,1] scale
activity: log 1/Ki, where Ki is the inhibition constant as experimentally assayed, scaled to [0,1]

Examples

Run this code

data(pyrimidines)
## maybe str(pyrimidines) ; plot(pyrimidines) ...

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