Table 1.

Precision and recall values for the computational models of the hTAS2R16 complexes.

	PGP dock	PGP TM3	PGP TM7	ARB TM3	ARB TM7	SAL TM3	SAL TM7
Precisiona	0.0	0.83	0.83	0.80	0.83	1.00	1.00
Recallb	0.0	0.83	0.83	0.66	0.83	0.66	0.66

Three different ligands are considered (PGP, phenyl-β-D-glucopyranoside; ARB, arbutin; and SAL, salicin), each in two possible binding modes. For PGP, the values of the initial docking pose are also included.

^aThe precision of some complexes is lower than 1 because Q177, an experimental non-binding residue (see Supplementary Table S2), interacts with the ligand in some of the simulations and thus it is classified as FP.

^bNone of the complexes reached a recall value equal to 1 because F240 and/or to I243, experimental binding residues, do not interact with the ligand in some of the simulations and thus they are classified as FNs. Nonetheless, a molecular explanation of their roles can still be suggested (see text).