Table 2.

Correlation Coefficients of Computational Free Energies and Experimental Percent Inhibition for Compound 1 and Derivatives Against CaMKIIδ

Component	r	ρ	T
R Conformation and Achiral
ΔEVDW	0.77	0.65	0.48
ΔEELE	0.98	0.69	0.48
ΔEGB	−0.99	−0.73	−0.59
ΔESURF	0.88	0.64	0.48
ΔEGBTOT	0.84	0.68	0.48
ΔGMM-GBSA	0.80	0.68	0.48
S Conformation and Achiral
ΔEVDW	0.85	0.89	0.76
ΔEELE	0.98	0.54	0.37
ΔEGB	−0.98	−0.56	−0.42
ΔESURF	0.91	0.85	0.70
ΔEGBTOT	0.89	0.80	0.59
ΔGMM-GBSA	0.83	0.85	0.65