Assessing the discriminatory power of scoring functions for virtual screening.
The efficiency of scoring functions for hit identification is usually quantified in terms of enrichment factors and enrichment curves. Close inspection of simulated and real score distributions from virtual screening, however, suggests that 'analysis of variance' (ANOVA) is a more reliable method for assessing their performance. Using ANOVA to quantify the discriminatory power of scoring functions with respect to ligands, decoys, and a reproducible reference database has the potential to facilitate the advancement of scoring functions significantly.
Seifert
Markus H J
MH
4SC AG, Am Klopferspitz 19a, D-82152 Martinsried, Germany. markus.seifert@4sc.com