Table 3.

Average binding free energies of Nsp4 complexes in kJ mol ^− 1

Compounds	van der Waals interactions	Electrostatic interactions	Polar solvation	SASA	Binding energy
ZINC38167083	−161.742 ± 16.571	−36.716 ± 14.192	89.570 ± 30.038	−15.652 ± 1.890	−124.540 ± 17.142
ZINC16919178	−202.964 ± 19.700	−14.995 ± 12.321	107.288 ± 24.499	−17.775 ± 1.752	−128.446 ± 13.116
ZINC08792350	− 210.397 ± 12.126	−5.732 ± 4.973	76.102 ± 13.673	−19.303 ± 1.248	−159.330 ± 14.200
ZINC01510656	−145.554 ± 11.730	−3.108 ± 4.634	40.772 ± 10.125	−14.615 ± 1.279	−122.505 ± 12.199
ZINC08877407	−101.513 ± 9.428	−7.238 ± 5.481	40.488 ± 23.110	−9.935 ± 2.168	−78.199 ± 21.645