Table 2.

Ten best docked conformations of the substrate based on crash, polar, D-score, PMF-score, G-score, ChemSCO and CScore

Conformation	Total score	Crash	Polar	D-Score	PMF-Score	G-Score	ChemSCO	CScore
H2O2-001	3.2100	—0.0700	2.8000	—8.6871	—7.8155	—62.7806	—8.9665	5
H2O2-002	3.2100	—0.0700	2.8000	—8.5002	—6.9858	—61.7252	—8.9498	5
H2O2-003	3.0000	—0.0500	2.2400	—8.7117	—7.7566	—62.7705	—8.9994	5
H2O2-004	2.8300	—0.1500	2.2300	—8.3430	—3.3868	—29.4016	—9.0286	2
H2O2-005	2.7700	—0.1000	2.2200	—8.7098	—9.4345	—62.6957	—7.9176	3
H2O2-006	2.7700	—0.1000	2.2200	—7.0705	—0.7750	—32.9710	—9.5580	1
H2O2-007	2.5300	—0.0000	2.2700	—8.7518	—9.3951	—62.7909	—7.9347	4
H2O2-008	2.5300	—0.0000	2.2700	—9.7545	—7.0284	—24.0938	—9.5922	3
H2O2-009	2.5200	—0.1300	1.6900	—9.5994	—6.9342	—25.7850	—9.5922	3
H2O2-010	2.4800	—0.0500	1.8400	—6.7617	—11.3541	—57.1600	—6.2557	2