Table 1.

Top-lead compounds having the highest binding affinity to SARS-CoV-2 Mpro predicted by XGBoost model

No	NSC ID	IUPAC name	$\mathrm{\Delta }{G}_{\mathrm{ML}}$(kcal mol−1)
1	1451	N-benzyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine	− 8.62
2	162,915	1-pyridin-4-yltriazolo[4,5-c]pyridine	− 8.59
3	23,247	3-[1-(4-methylphenyl)tetrazol-5-yl]pyridine	− 8.56
4	7867	6-chloro-N-(2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine	− 8.55
5	55,770	4-chloronaphthalene-1-carboxamide	− 8.51
6	166,596	3-phenyl-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]oxadiazole	− 8.51
7	202,705	1-(2,1,3-benzothiadiazol-4-yl)-3-(4-chlorophenyl)urea	− 8.51
8	34,488	N,N-dimethyl-9-phenylpurin-6-amine	− 8.50
9	19,123	6-chloro-1-methyl-N-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine	− 8.45
10	379,639	5-amino-6-chlorotriazolo[1,5-a]quinazoline-3-carbonitrile	− 8.44

The calculated error is the standard error of the mean of four independent trajectories