. Author manuscript; available in PMC: 2014 Nov 1.

Published in final edited form as: Bioorg Med Chem. 2013 Sep 4;21(21):10.1016/j.bmc.2013.08.042. doi: 10.1016/j.bmc.2013.08.042

Table 3.

The GOLD (CHEM-PLP) and HINT scores for the best binding poses in the three opioid receptors.

Compounds	Docking pose^a	MOR		KOR		DOR

		CHEM-PLP	HINT^b	CHEM-PLP	HINT^b	CHEM-PLP	HINT^b
NTX		79	1140	69	1009	85	1035
NAP	Site 1	85	1535	46	769	89	1263
NAP	Site 2	88	1022	78	489	93	1034
NAQ	Site 1	80	1345	50	−344	75	465
NAQ	Site 2	82	1125	56	616	73	−10

Clustering of docking poses revealed two unique binding modes. See text for more information.

HINT score differences have generally been shown to relate to ΔΔG such that 515 score units ≈ −1 kcal/mol.