TITEL : Pyrimidine KEYWORDS (statist) : Regression, Variablenselektion, LASSO ANWENDUNGSGEBIET : Biologie, Biochemie VERW.(VORL./J.-S.) : Ueb.aufgabe : Computational Statistics Wi 2013 -------------------------------------------------------------------------------- KURZE BESCHREIBUNG : A data frame containing 74 observations of the activity of the enzyme dihydrofolate reductase (DHFR) in E. coli (y) when inhibited by pyrimidines characterized by the remaining 26 variables (x1 to x26). In detail, the variables have the following meaning: Variable Name Description X1 p1_polar Position 1 polarity X2 p1_size Position 1 number of carbon, nitrogen, and oxygen atoms X3 p1_flex Position 1 flexibility X4 p1_h_donor Position 1 number of hydrogen-bond donors X5 p1_h_acceptor Position 1 number of hydrogen-bond acceptors X6 p1_pi_donor Position 1 presence and strength of pi-donors X7 p1_pi_acceptor Position 1 presence and strength of pi-acceptors X8 p1_polarizable Position 1 polarizability X9 p1_sigma Position 1 sigma-effect X10 p2_polar Position 2 polarity X11 p2_size Position 2 number of carbon, nitrogen, and oxygen atoms X12 p2_flex Position 2 flexibility X13 p2_h_donor Position 2 number of hydrogen-bond donors X14 p2_h_acceptor Position 2 number of hydrogen-bond acceptors X15 p2_pi_donor Position 2 presence and strength of pi-donors X16 p2_pi_acceptor Position 2 presence and strength of pi-acceptors X17 p2_polarizable Position 2 polarizability X18 p2_sigma Position 2 sigma-effect X19 p3_polar Position 3 polarity X20 p3_size Position 3 number of carbon, nitrogen, and oxygen atoms X21 p3_flex Position 3 flexibility X22 p3_h_donor Position 3 number of hydrogen-bond donors X23 p3_h_acceptor Position 3 number of hydrogen-bond acceptors X24 p3_pi_donor Position 3 presence and strength of pi-donors X25 p3_polarizable Position 3 polarizability X26 p3_sigma Position 3 sigma-effect Y activity log 1/Ki, where Ki is the inhibition constant as experimentally assayed SPEZ. EIG. : -------------------------------------------------------------------------------- DIM.(VAR./FAELLE) : 27/74 Einlesen mit S : DATENFORMAT IN SAS : -------------------------------------------------------------------------------- * / LITERATUR : / "Quantitative structure-activity relationships by neural networks and inductive logic programming. I. The inhibition of dihydrofolate reductase by pyrimidines." Hirst, J.D. and King, R.D. and Sternberg, M.J.E., Journal of Computer-Aided Molecular Design, 1994, pp. 405-420 Data set available here: http://www4.stat.ncsu.edu/~boos/var.select/pyrimidine.html * D=Daten, vA=volle Analyse, tA=teilweise Analyse, K=Kommentar -------------------------------------------------------------------------------- BEMERKUNGEN : -------------------------------------------------------------------------------- USERS : DATUM/UNTERSCHRIFT : 03.01.2013 A. Hauser