rie: Function to culculate the Robust Initial Enhancement (RIE)
In enrichvs: Enrichment assessment of virtual screening approaches

Description Usage Arguments Value Note Author(s) References Examples

Function to culculate the Robust Initial Enhancement (RIE)

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

`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

RIE, in the range from 0 to +Inf.

Though RIE was originally calculated through a Monte Carlo simulation, this function adopts a simplified formulation proposed by Truchon et al. to reduce computational cost.

Hiroaki YABUUCHI

Sheridan RP et al. Protocols for bridging the peptide to nonpeptide gap in topological similarity searches. J. Chem. Inf. Comput. Sci. (2001) 41, 1395-1406.

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

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$energy, dud_egfr$label, decreasing=FALSE)