Table 5.

Docking scores according to the GOLD, MOE, and AutoDock software for the newly designed compounds—modifications of R428_1.

Compound no.	2D structure	Score (GOLD)	Score, kcal/mol (MOE)	ΔG, kcal/mol (AutoDock)
R1		74.0	−9.4	−6.4
R2		89.6	−9.2	−11.0
R3		91.3	−10.5	−10.7
R4		80.5	−8.0	−10.5
R5		98.6	−10.0	−11.7
R6		66.7	−7.2	−10.7
R7		69.2	−7.3	−10.7
R8		70.8	−8.0	−10.6
R9		69.7	−7.3	−10.4
R10		93.7	−10.0	−11.1

The top four scores are highlighted in italics.