TABLE 1.

Potential binding molecules of SARS-CoV 3CL^pro identified by virtual screening of the MDL-CMC database (top 10 compounds)

Compound no.	MDL no. (MCMC 0000)	Name	SARS-CoV 3CLpro model		SARS-CoV 3CLpro crystal structure		Clinical application
			DOCKa	AutoDockb	DOCKa	AutoDockb
1	0101	Benzpiperylon	−30.99	0.08	−29.78	0.02	Connective tissue disorders
2	1593	Cinanserin	−37.06	0.36	−32.20	0.39	5-HT receptor antagonist
3	3048	Fentiazac	−35.09	0.50	−36.44	0.39	Antiinflammatory
4	3248	Feclobuzone	−35.52	0.39	−24.50	0.35	Antiinflammatory
5	3266	Ridiflone	−32.52	0.10	−25.51	0.0076	Anxiolytic
6	3406	Halofenate	−34.60	2.82	−29.84	0.38	Hypolipidemic
7	3612	Trifezolac	−31.98	0.16	−39.52	0.12	Analgesic
8	4719	Butoconazole	−33.72	0.43	−29.97	0.36	Antifungal
9	4945	Pirazolac	−37.45	0.12	−34.79	0.67	Antirheumatic
10	5501	Flavoneacetic acid	−36.06	6.46	−34.90	2.29	Antineoplastic

^aInteraction energy in kcal/mol.

^bBinding (dissociation) constant in μM.