Table 4.

Prime MM-GBSA energies (kcal/mol) for benchmark ligands.

ligand	Predictive ability of the CNN-based QSAR model	ΔGbind
Pixatimod27	True	− 53.78
AB-0001177828	True	− 47.45
CgRd29	True	− 43.86
DRI-C2304129	True	− 41.17
DRI-C4104129	True	− 40.44
DRI-C2404129	True	− 38.08
TBrC30	True	− 36.39
DV129	True	− 35.09
Compound531	True	− 34.96
DRI-C210504129	True	− 34.41
EvBl29	True	− 32.92