Table 3. Predicted pIC₅₀ (CDK4) and log[IC₅₀ (CDK2)/IC₅₀ (CDK4)] values and residuals from 3D-QSAR and 3D-QSSR models.

Compound	pIC50 (CDK4)		log[IC50 (CDK2)/IC50 (CDK4)]
	Predicted	Residuals	Predicted	Residuals
1	5.732	−0.148	0.191	−0.025
2	5.241	−0.082	−0.079	0.031
3	6.482	0.299	0.425	0.42
4	6.477	−0.056	0.528	0.141
5	4.191	0.085	−0.189	0.064
6	5.076	−0.023	0.52	−0.018
7t	4.827	−0.052	−0.276	0.212
8	4.812	0.074	−0.005	0.113
9t	5.647	−0.119	0.449	0.098
10	5.813	−0.081	0.18	−0.075
11	5.946	0.147	0.224	−0.086
12	5.696	0.103	0.33	−0.058
13	6.182	−0.311	0.141	0.008
14	5.686	−0.147	0.563	−0.07
15t	5.834	−0.04	0.273	−0.2238
16	5.691	−0.124	0.615	0.52
17	5.787	0.009	0.871	0.252
18t	6.111	−0.349	0.902	−0.117
19	6.228	−0.076	1.467	−0.014
20	6.751	0.067	1.434	−0.036
21	6.495	−0.113	1.678	−0.168
22	5.845	0.144	0.875	−0.097
23	5.479	0.079	−0.297	−0.103
24	5.738	0.191	0.133	−0.32
25	7.044	0.106	1.489	0.137
26	6.644	0.034	0.891	0.001
27	7.113	0.039	0.946	0.069
28	7.135	0.074	1.963	−0.081
29	7.124	−0.155	1.203	0.05
30	6.698	−0.071	0.82	−0.023
31t	6.589	−0.009	1.236	−0.218
32	6.732	−0.041	1.474	0.1
33t	6.824	0.208	0.972	−0.248
34	7.064	−0.08	1.301	−0.075
35	6.575	0.313	0.605	0.083
36	5.889	−0.337	0.654	−0.256
37	6.71	0.075	0.346	−0.305
38	6.893	0.133	1.37	0.09
39	6.857	0.077	1.08	−0.161
40	6.979	−0.04	1.427	0.086
41	6.762	−0.176	1.142	−0.519
42	7.172	0.107	1.392	0.248
43	6.952	−0.14	1.244	0.138
44	7.066	−0.06	1.313	0.16
45	6.583	0.125	1.213	−0.076
46	6.86	−0.117	1.442	−0.032
47	7.399	0.058	2.177	−0.093
48	7.277	−0.12	0.897	0.006
49t	6.647	0.13	1.1241	0.2889
50t	6.616	0.286	1.298	0.195
51	7.086	0.009	1.204	−0.022
52	7.227	−0.13	1.725	−0.055
53	7.194	0.093	1.584	0.023
54t	7.078	0.154	1.382	0.22
55	6.634	0.103	1.396	0.021
56	6.54	−0.119	1.187	−0.076
57	6.703	0.201	1.157	0.01

^tDenote the test set compounds.