dud_egfr: Scores and labels for EGFR ligands/docoys from DUD dataset

In enrichvs: Enrichment assessment of virtual screening approaches

Description

Ligands and decoys for Epidermal Growth Factor Receptor (EGFR) were scored by DOCK programs (Huang et al., 2006).

Usage

data(dud_egfr)

Format

A list with 88888 observations on the following 2 variables.

energy1

-99.7 -98.3 -97.4 ...

label

0 0 0 ...

Details

energy : a numeric vector for scores (binding free energies) label : a numeric vector for labels (1:ligand, 0:decoy)

Source

A Directory of Useful Decoys (DUD): http://dud.docking.org/r2/

References

Huang N. et al. Benchmarking Sets for Molecular Docking. J. Med. Chem. 49, 6789-6801, (2006).

Examples

	data(dud_egfr)
	enrichment_factor(dud_egfr$energy, dud_egfr$label)

Example output

[1] 1.891892

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