. 2020 Jul 1;10(42):25089–25099. doi: 10.1039/d0ra04922k

Representative virtual screening studies to identify drug candidates for the treatment of COVID-19.

Target	Experimental methods	Libraries	Compounds screened/outcome	Ref.
M^pro	Deep docking	ZINC 15	1.3 billion/1,000^a	9
M^pro	Pharmacophore model, molecular docking, and dynamics	Marine natural products	14 064/17^a	10
M^pro	Pharmacophore screening and molecular docking	ZINC	50 000/10^a	15
Spike protein	Homology modeling and molecular docking	FDA	3300/12^a	18
M^pro, PL^pro and RdRp	Homology modeling, molecular docking, and dynamics	DrugBank and traditional Chinese medicine	1973/57^a	11
ACE2	Molecular docking	Literature compilation (natural products)	—/5^a	12
M^pro	Molecular docking	Literature compilation (natural products)	80/8^a	13
M^pro	Molecular docking	FDA	486/20^a	19
M^pro	Molecular docking, and dynamics	ZINC	606 million/12^a	20
M^pro	Similarity search and QSAR modeling	DrugBank (marketed, withdrawn, experimental, and investigational)	9615/41^a	17
M^pro	Molecular docking and dynamics	DrugBank (approved and drug candidates in clinical trials)	2201/5^a	21
M^pro and TMPRSS2	Homology modeling and molecular docking	ZINC	34 500/8^a	14
M^pro	Induced fit docking	In-house	10 000/6^b	22

Computational hits.

Active hits.