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NS5 RdRp versus SuperNatural II library

Ligand name	POLG_DEN1B, ΔG (kcal/mol)			POLG_DEN1W, ΔG (kcal/mol)')			Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
Ligand name	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
SN00004052	-10.2	-9.2	-11.0	-10.2	-9.2	-11.0	-10.1±0.8
SN00012462	-11.0	-8.6	-10.8	-10.9	-8.7	-10.8	-10.1±1.2
SN00012477	-10.7	-8.6	-10.7	-10.7	-9.3	-10.8	-10.1±0.9
SN00073625	-10.5	-9.4	-10.5	-10.5	-9.4	-10.5	-10.1±0.6
SN00086264	-10.0	-9.2	-11.2	-10.0	-9.2	-11.2	-10.1±0.9
SN00092393	-9.9	-9.7	-10.8	-9.9	-9.7	-10.8	-10.1±0.5
SN00287328	-9.5	-9.4	-11.5	-9.5	-9.4	-11.5	-10.1±1.1
SN00317979	-9.7	-9.4	-11.3	-9.7	-9.4	-11.3	-10.1±0.9
SN00091818	-10.1	-9.0	-11.1	-10.1	-9.3	-11.1	-10.1±0.9
SN00081691	-9.9	-9.1	-11.4	-9.9	-9.1	-11.3	-10.1±1.0
SN00009726	-9.6	-9.9	-10.9	-9.6	-9.8	-10.9	-10.1±0.6
SN00081675	-10.1	-9.4	-10.7	-9.8	-9.3	-11.4	-10.1±0.8
SN00313455	-8.9	-10.2	-10.9	-9.6	-10.2	-10.9	-10.1±0.8
SN00115426	-9.4	-10.1	-10.8	-9.4	-10.1	-10.8	-10.1±0.6
SN00010270	-9.8	-9.6	-11.0	-9.5	-9.7	-11.0	-10.1±0.7
SN00012056	-9.5	-9.7	-11.1	-9.5	-9.7	-11.1	-10.1±0.8
SN00073626	-10.3	-9.5	-10.5	-10.3	-9.5	-10.5	-10.1±0.5
SN00321000	-9.7	-9.2	-11.4	-9.7	-9.2	-11.4	-10.1±1.0
SN00010273	-9.8	-9.3	-11.2	-9.7	-9.2	-11.3	-10.1±0.9
SN00035416	-9.5	-9.8	-11.0	-9.3	-9.8	-11.1	-10.1±0.8
SN00082480	-10.1	-9.5	-10.1	-11.1	-9.5	-10.2	-10.1±0.6
SN00095188	-9.6	-9.7	-10.8	-10.3	-9.3	-10.8	-10.1±0.6
SN00311698	-9.6	-9.7	-11.1	-9.4	-9.6	-11.1	-10.1±0.8
SN00318144	-10.4	-10.1	-9.7	-10.5	-10.1	-9.7	-10.1±0.3
SN00379696	-9.4	-10.2	-10.6	-9.5	-10.2	-10.6	-10.1±0.5

Ligand name	POLG_DEN2J, ΔG (kcal/mol)			POLG_DEN2N, ΔG (kcal/mol)			POLG_DEN2P, ΔG (kcal/mol)			POLG_DEN26, ΔG (kcal/mol)			POLG_DEN27, ΔG (kcal/mol)			POLG_DEN28, ΔG (kcal/mol)			Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
Ligand name	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
SN00111882	-10.1	-10.9	-9.5	-10.1	-10.9	-9.5	-10.2	-9.6	-10.9	-10.1	-11.0	-9.3	-10.2	-10.9	-9.5	-10.0	-10.9	-9.6	-10.2±0.6
SN00014342	-10.6	-10.8	-9.2	-10.7	-10.9	-9.3	-10.3	-9.2	-10.9	-10.4	-10.9	-9.4	-10.5	-10.9	-9.3	-10.0	-10.6	-9.2	-10.2±0.7
SN00023793	-10.8	-10.4	-9.7	-10.6	-10.2	-9.7	-10.4	-9.7	-10.5	-10.4	-10.2	-9.7	-10.4	-10.4	-9.7	-10.4	-10.5	-9.4	-10.2±0.4
SN00016009	-10.6	-10.9	-8.6	-10.7	-10.9	-8.7	-10.6	-9.4	-10.9	-10.6	-10.9	-8.8	-10.7	-10.9	-9.6	-10.6	-10.9	-8.8	-10.2±0.9
SN00016811	-11.2	-10.6	-9.3	-11.1	-10.6	-7.9	-11.2	-9.3	-10.6	-11.1	-10.6	-9.3	-11.2	-10.6	-8.0	-11.2	-10.6	-8.7	-10.2±1.1
SN00318043	-10.2	-10.6	-9.7	-10.1	-10.6	-9.7	-10.2	-9.7	-10.7	-10.2	-10.6	-9.7	-10.2	-10.7	-9.7	-10.1	-10.6	-9.7	-10.2±0.4
SN00027246	-11.1	-10.7	-8.7	-11.1	-10.7	-8.5	-11.2	-8.7	-10.7	-11.1	-10.7	-8.6	-11.2	-10.7	-8.8	-11.1	-10.7	-8.6	-10.2±1.1
SN00075782	-10.8	-10.6	-9.1	-10.8	-10.7	-9.1	-10.8	-9.1	-10.6	-10.8	-10.6	-9.1	-10.8	-10.6	-9.0	-10.8	-10.5	-9.1	-10.2±0.8
SN00365195	-9.9	-11.6	-9.2	-9.7	-11.6	-9.3	-9.5	-9.2	-11.6	-9.5	-11.6	-9.2	-9.8	-11.6	-9.2	-9.5	-11.6	-9.3	-10.2±1.1
SN00372317	-9.6	-11.5	-9.3	-9.7	-11.5	-9.3	-9.6	-9.3	-11.5	-9.7	-11.5	-9.3	-9.7	-11.5	-9.3	-9.7	-11.5	-9.3	-10.2±1.0
SN00008376	-10.6	-11.2	-8.9	-10.2	-11.2	-8.9	-10.2	-8.9	-11.2	-10.2	-11.2	-9.2	-10.2	-11.2	-8.9	-10.2	-11.2	-9.2	-10.2±0.9
SN00020795	-9.5	-11.0	-10.2	-9.5	-11.0	-10.2	-9.4	-10.2	-11.0	-9.0	-11.0	-10.2	-9.4	-11.0	-10.2	-9.0	-11.0	-9.8	-10.1±0.7
SN00096300	-10.8	-10.6	-9.0	-10.7	-10.6	-9.0	-10.8	-9.1	-10.6	-10.8	-10.6	-9.2	-10.8	-10.6	-8.8	-10.8	-10.6	-9.1	-10.1±0.8
SN00015408	-11.4	-10.8	-8.6	-11.4	-10.8	-7.9	-11.4	-7.7	-10.8	-11.4	-10.8	-7.9	-11.4	-10.6	-9.4	-11.4	-10.8	-7.9	-10.1±1.5
SN00026940	-11.1	-10.0	-9.8	-11.1	-10.0	-9.7	-10.3	-9.7	-10.0	-10.3	-10.0	-9.9	-10.5	-10.0	-9.8	-10.4	-10.0	-9.8	-10.1±0.4
SN00115356	-10.4	-11.3	-8.8	-10.4	-11.4	-8.8	-10.3	-8.6	-11.3	-10.3	-11.3	-8.8	-10.2	-11.3	-8.8	-10.3	-11.3	-8.8	-10.1±1.1
SN00018407	-11.7	-10.2	-9.4	-11.7	-10.2	-9.4	-10.4	-9.2	-10.2	-10.4	-10.2	-9.4	-10.4	-10.2	-9.4	-10.4	-10.2	-9.4	-10.1±0.7
SN00115931	-10.5	-11.0	-9.2	-10.2	-10.9	-9.2	-10.2	-9.2	-11.0	-10.2	-11.0	-9.2	-10.2	-10.9	-9.2	-10.1	-11.0	-9.2	-10.1±0.7
SN00091934	-10.7	-11.1	-9.3	-10.7	-11.0	-8.9	-10.2	-8.9	-11.1	-10.1	-11.1	-8.7	-10.2	-11.1	-8.6	-10.2	-11.1	-9.4	-10.1±0.9
SN00097588	-10.5	-10.9	-9.0	-10.5	-10.9	-8.9	-10.6	-8.9	-10.9	-10.5	-11.0	-8.9	-10.5	-10.9	-9.0	-10.6	-10.9	-8.9	-10.1±0.9
SN00005543	-10.9	-11.1	-8.1	-10.9	-11.1	-8.1	-10.9	-9.0	-11.1	-10.9	-11.1	-8.1	-10.9	-11.1	-8.9	-10.9	-11.1	-8.1	-10.1±1.3
SN00013922	-10.4	-10.3	-9.9	-10.3	-10.3	-9.9	-10.2	-9.9	-10.3	-10.1	-10.3	-9.8	-10.0	-10.3	-9.8	-10.2	-10.3	-9.9	-10.1±0.2
SN00021247	-9.6	-11.3	-9.4	-9.6	-11.3	-9.5	-9.6	-9.5	-11.3	-9.6	-11.3	-9.4	-9.6	-11.3	-9.5	-9.6	-11.3	-9.5	-10.1±0.9
SN00104447	-11.3	-10.3	-8.8	-11.3	-10.3	-8.5	-11.3	-8.8	-10.3	-11.3	-10.3	-8.8	-11.3	-10.3	-8.8	-11.3	-10.3	-8.8	-10.1±1.1
SN00010264	-10.3	-11.0	-9.2	-9.7	-11.0	-9.3	-10.4	-9.1	-11.0	-10.3	-11.0	-9.3	-10.4	-11.0	-8.8	-10.4	-11.0	-8.8	-10.1±0.8

Ligand name	POLG_DEN3I, ΔG (kcal/mol)			Q6DLV0_9FLAV, ΔG (kcal/mol)			Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
Ligand name	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
SN00276030	-9.2	-9.8	-9.2	-9.2	-8.2	-9.8	-9.2±0.5
SN00008689	-9.2	-9.3	-9.0	-9.1	-9.1	-9.6	-9.2±0.2
SN00009726	-9.3	-9.1	-8.8	-9.0	-8.9	-10.2	-9.2±0.5
SN00057070	-8.8	-9.3	-9.2	-9.4	-8.0	-10.6	-9.2±0.8
SN00075752	-9.7	-9.2	-8.7	-8.7	-8.1	-10.9	-9.2±0.9
SN00077009	-10.1	-10.2	-8.5	-7.8	-8.2	-10.5	-9.2±1.1
SN00081675	-10.1	-10.5	-8.5	-8.9	-7.7	-9.6	-9.2±1.0
SN00088106	-9.9	-9.5	-8.6	-9.0	-8.5	-9.8	-9.2±0.6
SN00091819	-9.3	-10.6	-9.4	-8.7	-8.3	-9.0	-9.2±0.7
SN00091940	-8.8	-9.6	-8.8	-8.8	-8.8	-10.5	-9.2±0.6
SN00115214	-9.0	-10.0	-8.8	-8.8	-8.5	-10.2	-9.2±0.6
SN00136834	-8.9	-10.7	-8.3	-8.4	-8.2	-10.8	-9.2±1.1
SN00274797	-9.6	-10.4	-9.0	-9.0	-8.9	-8.4	-9.2±0.6
SN00014343	-9.2	-9.0	-9.1	-8.7	-9.2	-10.0	-9.2±0.4
SN00101131	-9.7	-9.5	-8.8	-9.1	-7.9	-10.2	-9.2±0.7
SN00149500	-9.6	-9.7	-8.6	-8.8	-8.8	-9.7	-9.2±0.5
SN00014408	-9.3	-9.2	-8.8	-9.2	-9.5	-9.1	-9.2±0.2
SN00022382	-9.5	-9.7	-8.8	-8.6	-8.4	-10.1	-9.2±0.6
SN00023794	-9.9	-8.6	-9.1	-9.0	-8.6	-9.9	-9.2±0.5
SN00056737	-9.0	-9.9	-9.2	-8.3	-8.3	-10.4	-9.2±0.8
SN00091941	-8.9	-9.6	-9.0	-8.9	-8.1	-10.6	-9.2±0.8
SN00092392	-9.0	-10.2	-8.3	-8.7	-8.4	-10.5	-9.2±0.9
SN00095188	-9.6	-9.4	-9.2	-8.9	-8.6	-9.4	-9.2±0.3
SN00008556	-9.7	-9.2	-8.9	-8.9	-7.9	-10.5	-9.2±0.8
SN00012461	-9.0	-9.3	-9.3	-9.2	-8.3	-10.0	-9.2±0.5

Ligand name	POLG_DEN4D, ΔG (kcal/mol)			POLG_DEN4P, ΔG (kcal/mol)			POLG_DEN4T, ΔG (kcal/mol)			Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
Ligand name	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Model-1	Model-2	Model-3	Mean±S.D. (Kcal/mol)	H-bonds interacting residues	VdW interacting residues	Ligand docked to receptor structure
SN00097215	-10.1	-11.0	-9.9	-10.5	-10.1	-9.3	-10.5	-11.0	-10.2	-10.3±0.5
SN00382210	-10.3	-11.5	-8.5	-10.6	-10.3	-8.5	-10.4	-11.5	-11.0	-10.3±1.1
SN00022388	-11.2	-10.4	-8.7	-10.1	-11.2	-9.2	-10.1	-10.4	-11.3	-10.3±0.9
SN00082592	-10.3	-11.6	-8.8	-10.5	-10.3	-8.8	-10.3	-11.6	-10.4	-10.3±1.0
SN00308892	-10.7	-10.8	-9.8	-9.7	-10.7	-9.8	-9.7	-10.8	-10.6	-10.3±0.5
SN00009726	-10.5	-10.2	-9.3	-10.6	-10.5	-9.3	-10.7	-10.2	-11.2	-10.3±0.6
SN00018927	-10.6	-11.0	-9.3	-10.2	-10.3	-9.3	-10.5	-10.9	-10.4	-10.3±0.6
SN00086391	-10.3	-11.4	-8.8	-10.6	-10.3	-8.8	-10.6	-11.4	-10.3	-10.3±0.9
SN00115255	-10.5	-11.3	-9.1	-10.1	-10.5	-9.2	-10.2	-11.3	-10.3	-10.3±0.8
SN00268506	-11.9	-10.2	-8.1	-10.1	-11.9	-8.0	-10.1	-10.2	-12.0	-10.3±1.5
SN00346605	-10.8	-10.7	-8.9	-10.4	-10.8	-8.9	-10.5	-10.7	-10.8	-10.3±0.8
SN00053960	-10.1	-10.5	-9.9	-10.7	-10.1	-9.8	-10.7	-10.5	-10.1	-10.3±0.3
SN00091968	-11.1	-11.5	-7.7	-10.6	-11.1	-7.3	-10.5	-11.4	-11.2	-10.3±1.6
SN00096590	-11.2	-11.0	-8.3	-10.2	-11.1	-8.3	-10.2	-11.0	-11.1	-10.3±1.2
SN00393112	-10.6	-10.9	-9.5	-10.1	-10.6	-8.9	-10.1	-10.9	-10.8	-10.3±0.7
SN00014343	-10.8	-11.1	-9.0	-10.3	-10.8	-9.0	-10.3	-10.3	-10.8	-10.3±0.8
SN00272883	-10.8	-11.3	-8.3	-10.3	-10.8	-8.2	-10.3	-11.1	-11.3	-10.3±1.2
SN00057446	-10.9	-10.7	-9.1	-10.1	-10.9	-9.1	-10.1	-10.7	-10.7	-10.3±0.7
SN00091909	-11.2	-10.9	-8.3	-10.1	-11.2	-8.3	-10.2	-10.9	-11.2	-10.3±1.2
SN00365195	-10.9	-10.7	-9.0	-10.1	-10.9	-9.0	-10.1	-10.7	-10.9	-10.3±0.8
SN00004141	-10.4	-10.9	-8.7	-10.5	-10.4	-8.7	-10.5	-10.9	-11.2	-10.2±0.9
SN00018407	-11.5	-10.4	-9.0	-10.0	-11.5	-8.5	-10.0	-10.3	-11.0	-10.2±1.0
SN00023798	-10.5	-10.7	-9.7	-10.1	-10.5	-9.7	-10.0	-10.6	-10.4	-10.2±0.4
SN00113242	-10.5	-11.0	-9.2	-9.8	-10.5	-8.9	-10.8	-11.0	-10.5	-10.2±0.8
SN00082672	-10.1	-11.8	-8.7	-10.6	-10.2	-8.8	-10.6	-11.8	-9.6	-10.2±1.1

NS5 RdRp versus SuperNatural II library

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Free Energy Variation ΔG
H-bonds interacting residues
VdW interacting residues