Table 1.

Agonists and antagonists available for each computational iteration and source details (BitterDB: compounds retrieved within the literature, not within this study; Flu derived: FFA derivatives; Comp screen: active compounds found in this work through the computational methodology; FDA library: agonists derived from the experimental screening of the FDA-approved drug library (DiscoveryProbe™, ApexBio)). Within each iteration output, the number of output ligands includes the ones used as input for that iteration plus the ones discovered through the computational screening. For each data source, the number of new ligands compared to the previous iteration step is indicated with a “+” symbol and the total cumulative number retrieved through that source is specified within parenthesis

Compounds	Iteration 1		Iteration 2		Iteration 3
Agonists	Input: 209 BitterDB: 170 Flu derived: 39	Output: 212 Comp screen: + 3 (3)	Input: 391 BitterDB: + 24 (194) Flu derived: + 14 (53) FDA library: + 141 (141) Comp screen: + 0 (3)	Output: 394 Comp screen: + 3 (6)	Input: 394 Same ligands as iteration 2
Antagonist	Input: 10 BitterDB: 3 Flu derived: 7	Output: 11 Comp screen: + 1 (1)	Input: 12 BitterDB: + 1 (4) Flu derived: + 0 (7) Comp screen: + 0 (1)	Output: 14 Comp screen: + 2 (3)	Input: 14 Same ligands as iteration 2