Activity in pyrimidines
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
data(pyrimidines)
A data frame with 74 observations on the following 27 variables.
p1.polarmeasured on a [0,1] scale
p1.sizemeasured on a [0,1] scale
p1.flexmeasured on a [0,1] scale
p1.h.donermeasured on a [0,1] scale
p1.h.acceptormeasured on a [0,1] scale
p1.pi.donermeasured on a [0,1] scale
p1.pi.acceptormeasured on a [0,1] scale
p1.polarisablemeasured on a [0,1] scale
p1.sigmameasured on a [0,1] scale
p2.polarmeasured on a [0,1] scale
p2.sizemeasured on a [0,1] scale
p2.flexmeasured on a [0,1] scale
p2.h.donermeasured on a [0,1] scale
p2.h.acceptormeasured on a [0,1] scale
p2.pi.donermeasured on a [0,1] scale
p2.pi.acceptormeasured on a [0,1] scale
p2.polarisablemeasured on a [0,1] scale
p2.sigmameasured on a [0,1] scale
p3.polarmeasured on a [0,1] scale
p3.sizemeasured on a [0,1] scale
p3.flexmeasured on a [0,1] scale
p3.h.donermeasured on a [0,1] scale
p3.h.acceptormeasured on a [0,1] scale
p3.pi.donermeasured on a [0,1] scale
p3.polarisablemeasured on a [0,1] scale
p3.sigmameasured on a [0,1] scale
activitylog 1/Ki, where Ki is the inhibition constant as experimentally assayed, scaled to [0,1]
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 http://dx.doi.org/10.1007/BF00125375
data(pyrimidines) ## maybe str(pyrimidines) ; plot(pyrimidines) ...
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