Treatment of Acute Lymphoblastic Leukemia from Traditional Chinese Medicine

Table 5

Experimental and predicted pIC50 values of 45 DHFR inhibitors using the constructed CoMFA and CoMSIA models.

DHFR inhibitors no.	Experimental pIC50	CoMFA		CoMSIA_EHDA		CoMSIA_EHA
		Predicted	Residual	Predicted	Residual	Predicted	Residual
1	4.710	4.652	0.0580	4.481	0.229	4.532	0.178
2	4.609	4.606	0.0031	4.635	−0.026	4.662	−0.053
3*	4.231	4.576	−0.3454	4.333	−0.102	4.407	−0.176
4	4.662	5.027	−0.3655	4.698	−0.037	4.701	−0.039
5*	4.524	4.571	−0.0467	4.807	−0.283	4.797	−0.273
6	4.893	4.476	0.4168	4.723	0.170	4.651	0.242
7*	7.161	6.810	0.3512	7.287	−0.126	7.359	−0.198
8	6.810	6.529	0.2807	6.722	0.088	6.723	0.087
9*	6.261	6.495	−0.2338	6.270	−0.009	6.240	0.021
10	6.873	6.648	0.2249	6.808	0.065	6.832	0.041
11	6.762	6.793	−0.0310	6.686	0.076	6.645	0.117
12	5.747	5.749	−0.0019	5.767	−0.020	5.705	0.042
13	5.273	5.346	−0.0727	5.245	0.028	5.279	−0.006
14	7.509	7.454	0.0546	7.494	0.015	7.522	−0.013
15	8.046	8.322	−0.2762	8.056	−0.010	8.052	−0.006
16	7.699	8.127	−0.4280	8.130	−0.431	8.110	−0.411
17	7.495	7.670	−0.1751	7.871	−0.376	7.820	−0.325
18	8.222	8.079	0.1428	8.130	0.092	8.105	0.117
19	7.569	7.561	0.0076	7.581	−0.012	7.609	−0.040
20	8.097	8.207	−0.1101	8.105	−0.008	8.240	−0.143
21	8.155	8.007	0.1479	8.242	−0.087	8.215	−0.060
22	8.699	8.127	0.5720	8.130	0.569	8.110	0.589
23*	7.377	7.636	−0.2592	7.325	0.052	7.318	0.059
24	8.155	7.670	0.4849	7.871	0.284	7.820	0.335
25	6.807	7.113	−0.3061	6.902	−0.095	6.824	−0.017
26	7.959	7.987	−0.0284	7.887	0.072	7.975	−0.016
27	7.824	7.763	0.0609	7.981	−0.157	7.955	−0.131
28	7.854	7.839	0.0149	7.906	−0.052	7.850	0.004
29	7.824	7.843	−0.0191	7.824	0.000	7.827	−0.003
30	7.745	7.914	−0.1693	7.736	0.009	7.733	0.012
31	7.658	8.069	−0.4114	7.665	−0.007	7.654	0.004
32	8.222	8.005	0.2168	7.848	0.374	7.814	0.408
33*	8.000	8.100	−0.1000	7.978	0.022	8.010	−0.010
34	7.886	7.455	0.4311	7.947	−0.061	7.811	0.075
35	8.222	7.981	0.2408	8.208	0.014	8.237	−0.015
36*	8.000	8.173	−0.1730	8.130	−0.130	8.139	−0.139
37	8.155	8.180	−0.0251	8.170	−0.015	8.187	−0.032
38	8.097	8.122	−0.0251	8.097	0.000	8.097	0.000
39*	8.000	7.990	0.0100	8.007	−0.007	8.054	−0.054
40	7.770	7.683	0.0866	7.832	−0.062	7.697	0.073
41	7.959	8.223	−0.2644	7.883	0.076	7.907	0.052
42	8.097	7.974	0.1229	8.040	0.057	8.150	−0.053
43	8.046	7.996	0.0498	8.052	−0.006	8.061	−0.015
44*	7.387	7.542	−0.1548	7.567	−0.180	7.590	−0.203
45	7.495	7.449	0.0459	7.484	0.011	7.516	−0.021

∗test set.