Discovery of Potential Inhibitors of Aldosterone Synthase from Chinese Herbs Using Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Studies

Table 1

The validation results of the pharmacophore models.

Hypo	Feature	Rank			Ha	Ht	HRA	IEI	CAI
1	RHHA Ev5	146.041	71	284	71	193	100.00%	1.47	1.47
2	RHHA Ev5	139.068	71	284	71	195	100.00%	1.46	1.46
3	RHHA Ev5	139.068	71	284	71	202	100.00%	1.41	1.41
4	HHAA Ev5	138.882	71	284	71	190	100.00%	1.50	1.50
5	HHAA Ev5	135.055	71	284	69	175	97.18%	1.58	1.53
6	RHHA Ev5	133.328	71	284	71	205	100.00%	1.39	1.39
7	RHHA Ev5	132.828	71	284	68	155	95.77%	1.75	1.68
8	RHHA Ev5	131.732	71	284	71	210	100.00%	1.35	1.35
9	HHAA Ev5	127.370	71	284	68	139	95.77%	1.96	1.87
10	RHHA Ev5	125.768	71	284	71	164	100.00%	1.73	1.73

is the number of active compounds in the test set. is the total number of compounds in test set. Ha is the number of active hits using pharmacophore to search. Ht is the number of hits using pharmacophore to search. HRA indicates the capability to recognize active molecules from the test set. IEI indicates the capability to recognize active molecules from nonactive molecules. CAI is the comprehensive appraisal index.