Priority Inhibitors

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Priority Inhibitors

Combined Evidence Based Prioritised NVIs

NVIC ID	Inhibitor Name	IC50/EC50 uM	PAINS flag	No. of FDA drugs (Tc ≥ 0.8)	No. of COCONUT molecules (Tc≥0.8)	No. of CAS molecules (Tc≥0.8)	No. of Zinc lead like molecules(Electroshape)(Score≥0.85) (Swiss Similarity)	DeepPK (Toxicity endpoints cleared out of 10)	admetSAR 3.0 (Toxicity endpoints cleared out of 10)
NVIC0015	Remdesivir	0.029*	No	DB14761	-	22	97	6	7
NVIC0054	Chloroquine	0.62*	No	DB00608	4	32	400	5	7
NVIC0066	Bortezomib	0.0027	No	DB00188	1	-	400	6	6
NVIC0017	Pyrazofurin	0.281*	No	-	2	-	-	8	10
NVIC0025	ZHAWOC21026	0.08	No	-	-	-	400	7	6
NVIC0088	MG132	0.00047	No	-	2	-	400	7	5
NVIC0110	6-Azauridine	0.25**	No	-	1	1	16	6	6
NVIC0114	Gliotoxin	0.149*	No	-	10	-	400	7	7
NVIC0134	C1	1.83	Yes	-	-	-	400	5	5
NVIC0136	F1	4.15	No	-	-	-	400	8	7

*minimum value has been reported **minimum effective concentration in uMg/ml

List of the top 10 prioritised NVIs along with their biological activity, presence of PAINS flag, structural similarity with FDA drugs and other libraries and number toxicity endpoints cleared based on predictions from both servers.
The prioritised NVIs identified as approved drugs are given with their DrugBank accession number.
None of these compounds showed similarity (Tc≥0.8) with known antivirals and pathogen box compounds.

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