TABLE 1

Experimental pIC₅₀ values and residuals from the calculated values obtained from CoMFA and CoMSIA 3D-QSAR analysis for the inhibition of the ATPase activity of topoisomerase IIα

NSC No.	pIC₅₀	Residuals^a
NSC No.	pIC₅₀			CoMFA	CoMSIA
	M
15747	4.87	0.55	0.56
29421	2.89	−0.55	Outlier
35862	4.07	−0.02	−0.14
35865	4.27	−0.05	−0.03
35866	4.51	−0.15	0.24
38732	4.47	−0.07	−0.40
39055	4.37	0.07	−0.05
39328	3.82	−0.41	−0.45
39330	3.68	0.17	−0.48
39331	4.72	0.04	0.26
40818	3.89	0.11	−0.20
42375	5.10	0.28	0.21
46384	4.85	Outlier	0.65
48388	3.84	−0.03	−0.38
52383	4.90	0.16	0.46
52388	4.44	−0.01	0.09
71261	4.80	−0.05	0.31
76519	4.88	0.03	0.36
133593	3.71	0.21	−0.47
172614	3.92	−0.28	−0.33
244708	5.56	0.18	0.22
348400	6.41	0.01	−0.20
348401	6.43	−0.06	0.09
348402	6.11	−0.20	−0.14
647471	3.93	0.06	−0.17

↵ a Observed - predicted values.