A Predictive HQSAR Model for a Series of Tricycle Core Containing MMP-12 Inhibitors with Dibenzofuran Ring

Table 1

Actual and predicted activities of the training and test sets based on the HQSAR model. Activities were shown as pIC₅₀ (μM).

Name	R	Actual pIC50 values	Predicted pIC50 values	Residues	Normalized mean distance score
10		2.699	2.594	0.105	0.066
11		1.8861	2.05	−0.1639	0.028
12		1.8239	2.144	−0.3201	0.022
13		3.1549	2.688	0.4669	0.049
14		1.6383	1.646	−0.0077	0.332
15^a		1.7447	1.754	−0.0093	0.065
16		2.6576	2.672	−0.0144	0.208
19		3.3979	3.706	−0.3081	0.037
20		4	4.032	−0.032	0.043
21		4	3.778	0.222	0.03
22		3.699	3.647	0.052	0.033
23		3.699	3.752	−0.053	0.031
24		3	3.049	−0.049	0.005
25^a		3.3979	3.17	0.2279	0.085
26		3	2.945	0.055	0.009
27		2.9208	2.949	−0.0282	0.008
33	Methyl	2.0655	2.341	−0.2755	0
34	Ethyl	2.5376	2.452	0.0856	0.01
35	i-Propyl	2.3468	2.423	−0.0762	0.087
36	t-Butyl	1.7696	1.839	−0.0694	0.554
37	i-Butyl	2.2676	2.203	0.0646	0.284
38	CH2OCH3	2.7212	2.571	0.1502	0.007
39	CF3	2.6576	2.543	0.1146	0
40	Cyclopropyl	2.7959	2.767	0.0289	0.08
41	Cyclobutyl	2.6383	2.689	−0.0507	0.377
42	Cyclohexyl	2.1427	2.126	0.0167	1
43	Phenyl	2.3979	2.561	−0.1631	0.116
44		3.5229	3.491	0.0319	0.186
51^a		2.5441	2.483	0.0611	0.059
52^a		2.0969	2.502	−0.4051	0.088
53^a		2.173	2.146	0.027	0.297
54^a		2.5229	2.526	−0.0031	0.049
55^a		2.1461	2.305	−0.1589	0.324
56^a		2.8909	2.616	0.2749
57^a		2.8037	2.773	0.0307	0.668

Test set compounds.