A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models

Documentation for package ‘chemmodlab’ version 2.0.0

aid364	Cytotoxicity assay using the Jurkat human T-Cell line
ApplicabilityDomain	Compute applicability domain for a chemmodlab model
chemmodlab	Constructor for the chemmodlab object
CombineSplits	ANOVA and multiple comparisons for chemmodlab objects
HitEnrich	Plot hit enrichment curves from observed scores and activities
HitEnrichDiff	Plot differences between hit enrichment curves
MakeModelDefaults	Model parameters for ModelTrain
ModelTrain	Fit predictive models to sets of descriptors.
ModelTrain.data.frame	Fit predictive models to sets of descriptors.
ModelTrain.default	Fit predictive models to sets of descriptors.
PerfCurveBands	Construct a confidence band for a recall or precision curve
PerfCurveTest	Perform a hypothesis test for the difference between two performance curves.
Performance	ANOVA and multiple comparisons for chemmodlab objects
plot.chemmodlab	Plot method for the chemmodlab class.
pparg	Docking scores for 3212 ligands for target PPARg