3D-QSAR Studies of 1,2,4-Oxadiazole Derivatives as Sortase A Inhibitors

Table 1

PLS statistical parameters of the model QSAR model.

PLS		SD				Stability	RMSE		Pearson-
1		0.4285	0.7171	238.3	1.62-027	0.994	0.45	0.6744	0.8302
2		0.3774	0.7830	167.8	1.41-031	0.971	0.48	0.6323	0.8012
3		0.3254	0.8403	161.4	1.57-036	0.907	0.44	0.6900	0.8342
4		0.2808	0.8824	170.7	2.1-041	0.835	0.43	0.7056	0.8462
5		0.2503	0.9076	176.8	5.91-045	0.773	0.45	0.6772	0.8314
6		0.2291	0.9235	179.0	1.95-047	0.722	0.48	0.6319	0.8050
7		0.2070	0.9382	190.9	2.31-050	0.674	0.49	0.6134	0.7970

SD: standard deviation of regression; : regression coefficient; : variance ratio (ratio of the model variance to the observed activity variance); : significance level of variance ratio; : Crossvalidated correlation coefficient for the test group; RMSE: the RMS error in the test group predictions; Pearson-: correlation among the predicted and observed activity for the test group.