bedroc: Function to culculate the Boltzmann-Enhanced Discrimination...

In enrichvs: Enrichment assessment of virtual screening approaches

Description

Function to culculate the Boltzmann-Enhanced Discrimination of ROC (BEDROC)

Usage

	bedroc(x, y, decreasing=TRUE, alpha=20.0)

Arguments

x	a vector for scores
y	a vector for labels
alpha	coefficient alpha
decreasing	TRUE if the compounds are ranked by decreasing score

Value

BEDROC, in the range from 0 to 1.

Author(s)

Hiroaki YABUUCHI

References

Truchon et al. Evaluating Virtual Screening Methods: Good and Bad Metrics for the "Early Recognition" Problem. J. Chem. Inf. Model. (2007) 47, 488-508.

Examples

x <- rnorm(1000)  # random scores for 1000 compounds
y <- c(rep(1,50), rep(0,950))     # activity labels for "x"
bedroc(x, y)

data(dud_egfr)
bedroc(dud_egfr$energy, dud_egfr$label, decreasing=FALSE)

Example output

[1] 0.06759814
[1] 0.1366159

enrichvs documentation built on May 2, 2019, 10:22 a.m.