Table 2 Information of the scoring functions and the corresponding energy terms

Autodock

\({E}_{vdW}\), \({E}_{\mathrm{h}bond}\), \({E}_{elec}\), \({E}_{tor}\),\({E}_{sol}\)

5

Affiscore

\({E}_{polar}\), \({E}_{sol}\),\({E}_{\mathrm{h}ydrophobic}, {E}_{entropy}\)

4

Asp

\({E}_{internal}\), \({E}_{clash}\),\({E}_{map}\)

3

Chemscore

\({E}_{\mathrm{h}bond}\), \({E}_{entropy}\), \({E}_{internal}\), \({E}_{clash}\), \({E}_{\mathrm{h}ydrophobic}\),\({E}_{Metal}\)

6

DSX

\({E}_{pair}\), \({E}_{internal}\),\({E}_{sol}\)

3

GalaxyDock BP2 score

\({E}_{vdW}\), \({E}_{\mathrm{h}bond}\), \({E}_{elec}\), \({E}_{sol}\), \({E}_{internal}\), \({E}_{\mathrm{h}ydrophobic}\),\({E}_{drugscire}\)

7

Goldscore

\(\Delta {G}_{vdW}\), \(\Delta {G}_{\mathrm{h}bond}\),\(\Delta {G}_{internal}\)

3

NNScore

\({E}_{vdW}\), \({E}_{\mathrm{h}bond}\), \({E}_{\mathrm{h}ydrophobic}\), \({E}_{nn\_pair}\),\({E}_{nn\_elec}\)

5

ChemPLP

\({E}_{\mathrm{h}bond}\), \({E}_{Metal}\), \({E}_{clash}\), \({E}_{plp}\),\({E}_{internal}\)

5

Smina

\({E}_{vdW}\), \({E}_{\mathrm{h}bond}\), \({E}_{elec}\), \({E}_{\mathrm{h}ydrophobic}\), \({E}_{non\_hydrophobic}\),\({E}_{sol}\)

6

SMoG2016

\({E}_{vdW}\), \({E}_{entropy}\),\({E}_{KBP2016}\)

3

Glide SP

\({E}_{vdW}\), \({E}_{\mathrm{h}bond}\), \({E}_{elec}\), \({E}_{\mathrm{h}ydrophobic}\), \({E}_{Metal}\),\({E}_{entropy}\)

6

Glide XP

\({E}_{vdW}\), \({E}_{\mathrm{h}bond}\), \({E}_{elec}\), \({E}_{\mathrm{h}ydrophobic}\), \({E}_{Metal}\), \({E}_{entropy}\),\({E}_{\pi -cation}\)

7

Vina

\({E}_{vdW}\), \({E}_{entropy}\), \({E}_{\mathrm{h}bond}\),\({E}_{\mathrm{h}ydrophobic}\)

4

X-score

\({E}_{vdW}\), \({E}_{entropy}\), \({E}_{\mathrm{h}bond}\),\({E}_{\mathrm{h}ydrophobic}\)

4

Total

\({E}_{vdW}\), \({E}_{\mathrm{h}bond}\), \({E}_{elec}\), \({E}_{\mathrm{h}ydrophobic}\), \({E}_{sol}\), \({E}_{entropy}\), \({E}_{Knowledge}\), \({E}_{clash}\), \({E}_{Metal}\), \({E}_{internal}\), \({E}_{non\_hydrophobic}\),\({E}_{nn\_pair}\)

12