Table 1. Pharmacophoric Model of QSAR Building Datasets and Results.

title of the ligand	pharm set	QSAR Set	num sites matched	site score	vector score	volume score	fitness	experimental IC50 (μM)	experimental pIC50 (μM)	predicted activity pIC50 (μM)
1	active	training	5	0.956	0.576	0.591	2.124	8.32	5.08	5.721
4c	active	training	5	0.956	0.576	0.582	2.115	4.43	5.354	5.747
5a	active	training	5	0.935	0.577	0.585	2.097	1.47	5.833	5.781
5b	active	training	5	0.935	0.577	0.576	2.088	3.38	5.471	5.806
9b	active	training	5	0.954	0.892	0.89	2.736	6.42	5.192	5.889
9c	active	training	5	0.954	0.892	0.878	2.724	1.71	5.767	5.904
10a	active	test	5	0.934	0.893	0.866	2.693	4.61	5.336	5.958
10b	active	training	5	0.934	0.893	0.842	2.67	2.11	5.676	5.941
14a	active	training	5	0.926	0.792	0.595	2.313	3.55	5.45	5.718
17a	active	test	5	1	1	1	3	3.87	5.412	5.839
17c	active	training	5	1	0.881	0.973	2.854	4.17	5.38	5.865
18b	active	training	5	0.958	0.882	0.952	2.791	9.35	5.029	5.927
10_	active	training	5	0.616	0.421	0.376	1.413	0.86	6.066	5.466
11_	active	test	5	0.387	0.791	0.436	1.614	2.82	5.55	5.527
6a	active	training	5	0.145	0.622	0.386	1.153	0.12	6.921	5.866
6e	active	test	5	0.039	0.85	0.409	1.298	0.59	6.229	6.064
6f	active	training	5	0.039	0.85	0.409	1.298	0.11	6.959	6.058
6h	active	test	5	0.273	0.798	0.295	1.366	0.51	6.292	5.415
6k	active	training	5	0.137	0.623	0.382	1.142	0.12	6.921	5.888
6l	active	training	5	0.039	0.85	0.406	1.295	0.51	6.292	6.083
6n	active	test	5	0.039	0.85	0.401	1.29	0.14	6.854	6.075
3f	active	training	5	0.221	0.763	0.265	1.248	2.53	5.597	5.609
3h	active	test	5	0.322	0.823	0.382	1.527	9.27	5.033	5.69
3i	active	test	5	0.219	0.762	0.264	1.244	5.83	5.234	5.6
4	inactive	test	4	0.309	0	0.465	0.773	2567	2.591	3.94
5	inactive	training	4	–0.022	0	0.415	0.393	280.38	3.552	4.136
6	inactive	test	4	0.202	0	0.279	0.481	60.88	4.216	3.953
7	inactive	test	3	0.414	0	0.237	0.525	1000	3	3.86
8	inactive	training	4	–0.022	0	0.471	0.449	69.6	4.157	4.252
9	inactive	training	4	0.309	0	0.515	0.823	118.29	3.927	4.065
10_	inactive	training	4	–0.022	0	0.426	0.404	1000	3	4.152
11	inactive	training	4	0.309	0	0.48	0.789	16.39	4.785	3.983
13	inactive	training	4	0.309	0	0.461	0.77	13.46	4.871	3.956
14	inactive	training	4	0.202	0	0.293	0.495	212.72	3.672	3.943
15	inactive	training	4	0.309	0	0.465	0.774	29.05	4.537	3.919
18	inactive	training	4	0.309	0	0.479	0.788	86.91	4.061	3.953
19	inactive	training	4	–0.022	0	0.438	0.416	1000	3	4.157
20	inactive	training	4	0.309	0	0.47	0.778	1000	3	4.041
22	inactive	training	4	0.202	0	0.304	0.506	1000	3	3.9
23	inactive	training	4	0.309	0	0.514	0.823	25.48	4.594	4.041
24	inactive	test	4	0.309	0	0.494	0.803	27.42	4.562	4.136
25	inactive	training	4	0.309	0	0.51	0.818	11.49	4.94	4.075
26	inactive	training	4	0.309	0	0.496	0.805	1000	3	3.94
27	inactive	test	4	0.257	0	0.219	0.477	70.26	4.153	3.962
29	inactive	training	4	0.551	0	0.248	0.799	29.89	4.524	3.941
30	inactive	training	4	0.309	0	0.48	0.789	19.04	4.72	3.949
31	inactive	test	4	0.309	0	0.475	0.784	19.08	4.719	3.965
32	inactive	training	4	0.309	0	0.48	0.789	1000	3	3.929
35	inactive	test	4	0.309	0	0.49	0.799	10.81	4.966	4.149
38	inactive	training	4	0.551	0	0.259	0.81	20.23	4.694	3.925
39	inactive	test	4	0.551	0	0.259	0.81	13.09	4.883	3.926
40	inactive	test	3	0.415	0	0.235	0.523	1000	3	3.842
41	inactive	training	4	0.202	0	0.275	0.477	13.43	4.872	4.166
42	inactive	training	4	0.551	0	0.254	0.804	39.08	4.408	3.922
44	inactive	training	4	0.309	0	0.484	0.793	1000	3	4
45	inactive	training	4	–0.022	0	0.442	0.42	1000	3	4.209
46	inactive	training	4	0.309	0	0.48	0.789	1000	3	4.013
47	inactive	test	4	0.309	0	0.484	0.793	35.71	4.447	3.982
nodakenin	inactive	test	4	0.097	0	0.163	0.26	250	3.602	3.825
nodakenetin	inactive	training	4	0.055	0	0.287	0.342	720.29	3.142	3.906
umbelliferone	inactive	test	4	0.309	0	0.331	0.639	629.87	3.201	3.855
3’R-O-acetyl-4’S-tigloylkhellactone	inactive	training	4	0.549	0	0.363	0.912	93.39	4.03	4.016
isorutarine	inactive	training	4	0.551	0	0.301	0.852	250	3.602	3.947
decursidin	inactive	training	4	0.849	0	0.51	1.359	79.09	4.102	4.096
22’-isopropyl psoralene	inactive	training	4	0.982	0	0.591	1.573	85.82	4.066	4.266
4a	inactive	training	4	0.982	0	0.62	1.602	11.57	4.937	4.27
9a	inactive	training	4	1	0	0.973	1.973	22.73	4.643	4.685
13a	inactive	training	4	0.922	0	0.584	1.505	16.99	4.77	4.207
13b	inactive	training	4	0.922	0	0.57	1.492	14.44	4.84	4.208
13c	inactive	test	4	0.922	0	0.557	1.478	17.98	4.745	4.208
17b	inactive	training	4	0.996	0	0.864	1.86	11.62	4.935	4.66
18a	inactive	training	4	0.957	0	0.845	1.801	13.65	4.865	4.505
1_	inactive	training	4	0.309	0	0.348	0.657	52.7	4.278	3.853
2_	inactive	training	4	0.502	0	0.279	0.781	94.25	4.026	4.017
4’	inactive	test	4	0.308	0	0.365	0.673	96.1	4.017	3.828
5_	inactive	training	4	0.308	0	0.349	0.657	50.53	4.296	3.845
8_	inactive	training	3	0.537	0	0.314	0.673	35.3	4.452	4.137
6b	inactive	training	4	0.473	0	0.186	0.659	100	4	4.055
6j	inactive	training	4	0.473	0	0.184	0.656	100	4	4.045
6o	inactive	training	4	0.473	0	0.184	0.657	100	4	4.047
3a	inactive	test	4	0.364	0	0.393	0.757	12.71	4.896	4.237
3d	inactive	training	4	0.364	0	0.386	0.75	46.42	4.333	4.23
3e	inactive	training	4	0.364	0	0.408	0.771	44.76	4.349	4.241
9d	active	training	5	0.954	0.772	0.865	2.591	3.1	5.509	5.887
6c	active	training	5	0.039	0.85	0.41	1.299	0.92	6.036	6.054
6d	active	test	5	0.137	0.623	0.389	1.149	1.62	5.79	5.877
6g	active	training	5	0.501	0.807	0.311	1.618	0.09	7.046	5.46
6i	active	test	5	0.039	0.85	0.4	1.289	0.42	6.377	6.051
6m	active	training	5	0.039	0.85	0.401	1.29	0.13	6.886	6.067
3g	active	training	5	–0.086	0.608	0.246	0.768	5.64	5.249	5.225
3j	active	training	5	0.218	0.762	0.265	1.245	5.21	5.283	5.609
12	inactive	training	4	0.309	0	0.48	0.788	19.39	4.712	3.97
16	inactive	training	4	0.309	0	0.474	0.783	10.16	4.993	3.94
17	inactive	training	4	0.202	0	0.273	0.474	11.54	4.938	3.953
21	inactive	test	4	–0.022	0	0.411	0.389	1000	3	4.181
33	inactive	training	4	0.309	0	0.472	0.781	1000	3	3.976
34	inactive	training	4	0.309	0	0.494	0.803	18.8	4.726	4.116
36	inactive	training	4	0.551	0	0.242	0.793	247.34	3.607	3.942
43	inactive	test	4	0.551	0	0.253	0.804	1000	3	3.924
angeloylkhellactone	inactive	training	4	0.549	0	0.362	0.911	264.26	3.578	4.011
4-hydroxy Pd-C-III	inactive	training	4	0.568	0	0.376	0.944	77.3	4.112	4.057
4′-methoxy Pd-C I	inactive	test	4	0.568	0	0.371	0.94	89.19	4.05	4.055
decursinol	inactive	training	4	0.849	0	0.426	1.275	65.29	4.185	3.956
umbelliferon 6-carboxylic acid	inactive	test	4	0.748	0	0.365	1.113	172.1	3.764	3.998
4b	inactive	test	4	0.982	0	0.605	1.588	14.37	4.843	4.268
14b	inactive	training	4	0.924	0	0.567	1.491	11.83	4.927	4.199
4_	inactive	test	4	0.308	0	0.347	0.655	38.85	4.411	3.861
7_	inactive	test	4	0.309	0	0.345	0.654	56.2	4.25	3.874
3b	inactive	training	4	0.364	0	0.394	0.757	34.35	4.464	4.237
3c	inactive	test	4	0.644	0	0.229	0.873	25.35	4.596	3.956