BitterMatch: recommendation systems for matching molecules with bitter taste receptors

Table 1 BitterMatch results on the validation set using the “new ligands” model

	True positives	True negatives	False positives	False negatives
# of compounds	16	210	4	22
# of compounds (excluding 3 pairs)	13	210	4	22

Associations of 12 new compounds (252 pairs) were predicted by the “new ligands” model and validated via functional in-vitro experiments. The results of 3 compounds with TAS2R39 (butein, 3,2′-Dihydroxychalcone and apigenin) did not match the experimental results of Roland et al. [40]. Therefore these three pairs were excluded from the analysis

ISSN: 1758-2946