Discovery of Potential Orthosteric and Allosteric Antagonists of P2Y1R from Chinese Herbs by Molecular Simulation Methods

Table 4

The validation results of selected six GALAHAD models.

Model	N_Hits	Specificity	Energy	Pareto	Ha	Ht	HRA	IEI	CAI
O-01	6	2.30	12.39	0	48	56	100.00%	3.429	3.429
O-12	7	2.37	41.35	0	48	164	100.00%	1.171	1.171
O-20	6	2.18	0.12	0	48	64	100.00%	3.000	3.000
O-14	6	2.50	−0.05	0	48	91	100.00%	2.110	2.110

Ha is the number of active compounds screened by a pharmacophore model.
Ht is the total number of compounds screened by a pharmacophore model.
HRA represents the ability to identify active compounds from the test set.
IEI represents the ability to identify active compounds from nonactive compounds.
CAI is the comprehensive appraisal index.