Application of Molecular Modeling to Urokinase Inhibitors Development

Table 7

Structures, docking, and postprocessing score results, MOPAC enthalpies, and experimental uPA inhibition activity (IC₅₀) of ordered compounds.

Number	ID and database name	Structure	SOL score, kcal/mol	DISCORE score, kcal/mol	MOPAC score, kcal/mol	Experiment, 𝜇M
1	TRY-0074; (ACB-blocks)		−7.04	−4.69	−55.28	260
2	AIM-0027; (ACB-blocks)		−4.34	−4.94	−60.89	~500