TABLE 4.

Binding energies and AF values of the target compounds 5a-5w.

Compounds	R	Binding free energies (kcal/mol)	AF
5a	Ph	−6.41	−2.46
5b	o-CH3 Ph	−7.61	−1.59
5c	m-CH3 Ph	−4.35	−2.15
5d	p-CH3 Ph	−5.97	−2.72
5e	o-OCH3 Ph	−3.35	−1.93
5f	m-OCH3 Ph	−6.35	−2.38
5g	p-OCH3 Ph	−7.23	−2.74
5h	o-F Ph	−3.14	−1.80
5i	m-F Ph	−5.21	−2.30
5j	p-F Ph	−6.66	−2.56
5k	o-Cl Ph	−4.53	−2.14
5l	m-Cl Ph	−5.47	−2.40
5m	o-Br Ph	−3.92	−1.96
5n	m-Br Ph	−5.37	−2.39
5o	m,m-OCH3 Ph	−4.82	−1.63
5p	o-NH2 -m-CH3 Ph	−6.24	−2.31
5q	m-NH2 -p-CH3 Ph	−5.31	−2.18
5r	p-OH Ph	−4.93	−1.78
5s	m-CF3 Ph	−6.08	−2.43
5t	α-furyl	−7.16	−2.61
5u	α-thienyl	−6.64	−2.71
5v	α-pyridyl	−6.21	−2.71
5w	n-butyl	−5.38	−2.26
Azoxystrobin	—	−6.67	−1.23