Skip to main content


Figure 3 | Journal of Cheminformatics

Figure 3

From: Expanding the fragrance chemical space for virtual screening

Figure 3

LBVS of fragrance molecule analogs (15 sets from Table2). A. Average AUC ± σ for recovery of the 15 fragrance molecule sets from the corresponding reference using MQN, Sfp, ECfp4 or MW. B. Average percentage of actives recovered ± σ at the indicated database coverage. C-F. Average cumulative recovery of actives and average coverage of each database as a function city-block distance from the reference compound of each active set, in MQN-space (CBDMQN, C), Sfp-space (CBDSfp, D), ECfp4-space (CBDECfp4, E), and MW-space (CBDMW, F). ROC-curves for each fragrance molecule family are available in the Additional file 1.

Back to article page