Table 1. Top Compounds with Stronger Binding Affinities with the FosX Protein than Fosfomycin^a.

name	score	Hbond	Hphob	VwInt	Eintl	Dsolv	SolEl	mfScore	dTSsc	x log P3-AA	solubility
chicoric acid	–22.0132	–5.89096	–3.48015	–19.7111	0.516713	16.0599	–0.6382	–42.8735	1.776343	2	NA
marein	–21.2412	–19.7007	–4.36088	–34.2541	19.88202	44.29087	25.80296	–95.8018	1.96109	0.7	NA
caffieic acid	–21.1092	–7.84353	–2.36317	–19.0568	1.295344	12.20363	13.40166	–82.837	1.221385	1.2	1 mg/mL
N-carbamimidoyl-2-(2,6-dichlorophenyl)acetamide	–19.6856	–5.75583	–2.79432	–16.2979	0	12.17383	3.206563	–18.1895	0.507306	2.2	NA
chlorogenic acid	–17.9415	–13.4456	–3.72354	–23.0387	17.36799	21.76005	17.98263	–148.516	1.791441	–0.4	40 mg/mL
2′,5′-dihydroxy-4-methoxychalcone	–15.8542	–5.88801	–4.98774	–29.9978	1.992762	17.59366	27.25938	–24.5201	1.427804	3.5	NA
4,2′,5′-trihydroxychalcone	–14.5402	–5.80241	–4.17045	–27.9698	2.67159	18.61023	23.24728	–12.7586	1.333933	3.2	NA
plumbagin	–13.577	–8.81215	–3.17567	–9.75784	2.856866	14.22039	12.46037	–102.235	1.45787	2.3	NA
l-mimosine	–12.9844	–10.075	–2.20455	–16.8497	0.878521	19.13007	20.54147	–102.074	1.560315	–3.5	slightly soluble in water
fosfomycin	1.3945	–3.67585	–1.54743	–6.8822	0.186757	14.94213	8.325324	–41.929	1.229387

^aNote: the score of each ligand indicates the ligand–receptor binding affinity (the lower the better). Other scores evaluate various energies between the ligand and protein, e.g., hydrogen bond energy (Hbond), hydrophobic energy in exposing a surface to water (Hphob), van der Waals interaction energy (VwInt), internal conformation energy of the ligand (Eintl), desolvation of exposed H-bond donors and acceptors (Dsolv), solvation electrostatics energy change upon binding (SolEl), loss of entropy (dTSsc), and potential of mean force score (mfScore).⁴²x log P3-AA values and solubility were obtained from Pubchem.⁴³