enrichvs (version 0.0.3)

rie: Robust Initial Enhancement (RIE)

Description

This program calculate RIE for virtual screening

Usage

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

Arguments

x

a vector for scores

y

a vector for labels (0:inactive, 1:active)

alpha

coefficient alpha

decreasing

TRUE if the compounds are ranked by decreasing score

Value

• return a value, RIE

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"
rie(x, y)

data(dud_egfr)
rie(dud_egfr[,1], dud_egfr[,2], decreasing=FALSE)