Table 3.

E_model and SP scoring values for co-crystallized ligands and our set of derivatives.

Compound	Emodel	SP score
4B0O*	−64.70	−7.81
4AXB*	−36.09	−6.97
4BDS*	−62.52	−8.18
1P0M*	−34.03	−5.07
1P0P*	−44.67	−5.01
AntiOxBEN1	−104.97	−8.58
AntiOxBEN2	−120.22	−9.85
15	−109.56	−9.58
16	−114.26	−9.57
17	−111.74	−9.46
18	−106.26	−8.51

^*Co-crystallized ligands. Units, kcal/mol.