Receptor Guided 3D-QSAR: A Useful Approach for Designing of IGF-1R Inhibitors

Table 2

Statistical summary of different PLS analysis. (GS: geometrical scheme; SE: standard error of estimate; n.: number of components; 𝐹: Fischer’s 𝐹 value for test of significance; 𝑟²_bs: coefficient of determination after 100 bootstrapping runs; SD: standard deviation; Field contribution: (S) steric field, (E) electrostatic field, (H) hydrophobic field, (D) H-bond donor field, and (A) H-bond acceptor field.).

Analysis	GS	Field	𝑞^2	n.	𝑟^2	𝐹	SE	𝑟^2bs	SD	𝑟^2pred
CoMFA	LB	S	0.52	4	0.84	50.12	0.23	—	—	—
CoMFA	LB	E	0.38	3	0.73	34.7	0.30	—	—	—
CoMFA	LB	0.49S/0.51E	0.52	4	0.88	70	0.20	0.91	0.1	0.67
CoMFA	RG	S	0.38	4	0.72	24.5	0.31	—	—	—
CoMFA	RG	E	0.42	7	0.86	33.12	0.22	—	—	—
CoMFA	RG	0.45/0.55	0.53	6	0.95	113.6	0.13	0.97	0.00	0.67
CoMSIA	LB	S	0.27	3	—	—	—	—	—	—
CoMSIA	LB	E	0.36	1	—	—	—	—	—	—
CoMSIA	LB	H	0.32	4	—	—	—	—	—	—
CoMSIA	LB	D	0.00	1	—	—	—	—	—	—
CoMSIA	LB	A	0.33	2	—	—	—	—	—	—
CoMSIA	LB	E/S	0.37	2	—	—	—	—	—	—
CoMSIA	LB	0.60E/0.40A	0.41	2	—	—	—	—	—	—
CoMSIA	LB	0.73E/0.27D	0.41	3	—	—	—	—	—	—
CoMSIA	LB	0.51E/.49H	0.39	2	—	—	—	—	—	—
CoMSIA	LB	0.41E/0.27S/0.31A	0.42	4	0.80	39.2	0.26	0.85	0.04	0.57
CoMSIA	LB	E/A/D	0.41	2	—	—	—	—	—	—
CoMSIA	RG	S	0.37	1	—	—	—	—	—	—
CoMSIA	RG	E	0.46	4	—	—	—	—	—	—
CoMSIA	RG	H	0.35	3	—	—	—	—	—	—
CoMSIA	RG	D	0.15	5	—	—	—	—	—	—
CoMSIA	RG	A	0.39	3	—	—	—	—	—	—
CoMSIA	RG	0.71E/0.29S	0.46	5	—	—	—	—	—	—
CoMSIA	RG	0.66E/0.34A	0.52	5	0.85	41.2	0.23	0.89	0.04	0.57
CoMSIA	RG	E/D	0.48	6	—	—	—	—	—	—
CoMSIA	RG	0.57E/0.43H	0.48	5	—	—	—	—	—	—
CoMSIA	RG	0.54E/0.21S/0.25A	0.51	5	0.86	45.4	0.22	0.9	0.03	0.64
CoMSIA	RG	E/A/D	0.47	6	—	—	—	—	—	—