Table 1.

The RMSD induced by the ligands on all the residues treated as flexible in the Induced Fit docking procedure was subjected to a forward stepwise variable selection to identify the models endowed with the highest discriminatory power. The top three resulting LDA models are based on the RMSD of the backbone of Ser207^5.46, Val206^5.45 and Phe208^5.47.

Model 1 (RMSD_ Ser2075.46)
	% CCa	CCb	MCc
Agonist	82.35	28	6
Blockers	93.75	30	2
Total	87.88	58	8
U = 0.499 F (1,64) = 64.28809 p < 0.000
Model 2 (RMSD_ Val2065.45)
	% CC	CC	MC
Agonist	82.35	28	6
Blockers	81.25	26	6
Total	81.82	54	12
U = 0.543 F (1,64) = 53.848 p < 0.000
Model 3 (RMSD_ Phe2085.47)
	% CC	CC	MC
Agonist	79.41	27	7
Blockers	87.50	28	4
Total	83.33	55	11
U = 0.595 F (1,64) = 43.627 p < 0.000

^a% CC is the percentage of correctly classified compounds.

^bCC is the number of correctly classified compounds.

^cMC is the number of misclassified compounds. To test the quality of the derived discriminant function, we used Wilks’ statistic (U), Fisher ratio (F) and the significance level (p).