Table 2.

Similarity sorting of human A _2A AR templates based on furan-2-carboxylic acid (4-phenyl-5-pyridin-4-yl-thiazol-2-yl)-amide query ligand

Ligand	PDB ID template	Shape similarity	2D similarity (Tanimoto)	2D similarity (Tversky)	Pharmacophore similarity (Tanimoto)	Pharmacophore similarity (Tversky)	Combined similarity (Shape & FP)
T4G	3UZA	0.33	0.86	0.89	0.46	0.65	0.52
ZM 241385	3PWH	0.58	0.90	0.93	0.27	0.42	0.48
T4E	3UZC	0.37	0.84	0.89	0.44	0.54	0.47
ZM 241385	4EIY	0.34	0.90	0.93	0.27	0.43	0.39
ZM 241385	3EML	0.35	0.90	0.93	0.27	0.42	0.39
NECA	2YDV	0.51	0.82	0.87	0.17	0.31	0.39
ZM 241385	3VG9	0.32	0.90	0.93	0.27	0.43	0.38
XAC	3REY	0.21	0.89	0.94	0.25	0.48	0.37
ZM 241385	3VGA	0.28	0.90	0.93	0.27	0.42	0.36
Adenosine	2YDO	0.33	0.82	0.86	0.18	0.31	0.31
Caffeine	3RFM	0.26	0.81	0.85	0.21	0.34	0.30
UK-432,097	3QAK	0.16	0.87	0.93	0.14	0.35	0.27