Table 2.

List of the top 10 hits according to the MM-GBSA binding energy ranking in descending order.

Compounds	Prime energy	Docking score (Kcal/mol)	XP GScore	Glide gscore (Kcal/mol)	Glide emodel	MM-GBSA (Kcal/mol)
MCULE-1361639875	− 13,614.98	− 7.893	− 8.35	− 8.35	− 94.286	− 88.49
CHEMBL230286	− 13,678.65	− 9.476	− 9.476	− 9.476	− 100.305	− 84.4
CHEMBL3805890	− 13,616.78	− 9.446	− 9.446	− 9.446	− 90.924	− 82.09
CSC097356065	− 13,588.21	− 8.225	− 8.225	− 8.225	− 87.663	− 80.94
MCULE-6370590876	− 13,612.52	− 7.905	− 7.913	− 7.913	− 82.884	− 80.75
519959077	− 13,602.45	− 8.229	− 8.245	− 8.245	− 101.481	− 80.39
MCULE-6357305429	− 13,579.22	− 8.112	− 8.112	− 8.112	− 78.572	− 79.88
MCULE-8253455899	− 13,596.91	− 8.068	− 8.526	− 8.526	− 90.643	− 79.64
CHEMBL3642843	− 13,691.7	− 8.221	− 8.221	− 8.221	− 100.687	− 79.4
CHEMBL2058939	− 13,634.06	− 7.899	− 7.899	− 7.899	− 90.546	− 79.31