| pyrimidines {faraway} | R Documentation |
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) ...