Table 1. Binding free energies of NMS-P118 and Niraparib in PARP-1 and PARP-2 (kcal/mol).

Ligand	NMS-P118		Niraparib
Protein	PARP-1	PARP-2	PARP-1	PARP-2
ΔEvdW	−50.94 ± 0.14	−49.87 ± 0.12	−48.65 ± 0.16	−48.46 ± 0.14
ΔEelec	−85.06 ± 0.70	−54.88 ± 0.53	−116.24 ± 0.91	−86.98 ± 1.05
ΔGGB	95.71 ± 0.68	74.17 ± 0.52	125.96 ± 0.78	96.82 ± 0.89
ΔGSA	−5.76 ± 0.01	−5.82 ± 0.01	−5.27 ± 0.01	−5.26 ± 0.01
ΔEnonpolar	−56.70 ± 0.12	−55.69 ± 0.19	−53.92 ± 0.26	−53.72 ± 0.41
ΔEpolar	10.65 ± 0.34	19.29 ± 0.16	9.72 ± 0.29	9.84 ± 0.17
ΔGbind	−46.06 ± 0.15	−36.40 ± 0.14	−44.35 ± 0.22	−43.89 ± 0.24

Notes.

ΔE_vdW

Van der Waals energy

ΔE_ele

Electrostatic energy

ΔG_GB

Electrostatic contribution to solvation

ΔG_SA

Non-polar contribution to solvation

ΔE_nonpolar

Non-polar interaction

ΔE_polar

polar interaction

ΔG_bind

Binding free energy