pyrimidines: Activity in pyrimidines

In faraway: Functions and Datasets for Books by Julian Faraway

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

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]

Source

Jonathan D. Hirst, Ross D. King, Michael J. E. Sternberg (1994) Quantitative structure-activity relationships by neural networks and inductive logic programming. I. The inhibition of dihydrofolate reductase by pyrimidines doi: 10.1007/BF00125375

Examples

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

faraway documentation built on Aug. 23, 2022, 5:08 p.m.