TABLE 3.

Number of compounds predicted active by the virtual screening of libraries

A compound is tagged active if its docked pose matches the three following criteria: (pki docking score) ≥5 and (distance between compound positive charge and Glu-283 carboxylate) ≤5.5 Å and (number of inter-molecular π-π interaction) ≥3.

Libraries			CCR5 models
Name	Potency	Sizea	CCR5_Rho	CCR5_Ops	CCR5_AdrB2	CCR5_AA2a	CCR5_mix	CCR5_CXCR4_peptide	CCR5_CXCR4_small
									A chain	B chain
MVC-like	nm	9 (11)	6 (6)	0 (0)	0 (0)	1 (1)	8 (10)	6 (6)	0 (0)	0 (0)
DIVERSE-active	nm	17 (19)	3 (3)	1 (1)	2 (2)	1 (1)	11 (11)	6 (6)	0 (0)	1 (1)
FOCUS-inactive	Inactiveb	87 (178)	6 (8)	1 (1)	5 (7)	3 (3)	12 (19)	0 (0)	1 (1)	4 (4)
ChemoR-decoys	Unknown	67 (117)	12 (16)	1 (1)	13 (17)	5 (6)	25 (36)	5 (8)	2 (2)	8 (10)

^a Total number of compounds of the library. The total number of isomers is given in parentheses.

^b No activity was reported for compounds at 500 μm in competition binding assays as described previously (45).