Table 3.

Analogue #66 with numbered atoms, and table with HYDE score for free energy binding of the analogue molecule #66 to Streptococcus mutans dihydrofolate reductase (SmDHFR) and human DHFR (hDHFR)

Atom #	HYDE score
	Sm DHFR	hDHFR
1	−2.2	−1.5
2	1.6	3.7
3	−0.9	−1.1
4	−3.8	−5.8
5	−0.2	−0.3
6	−0.5	−0.2
7	−2.9	−0.2
8	−1.2	−1.3
9	−2.7	−4.0
10	−0.1	0
11	−2.5	5.6
12	−4.2	−7.4
13	−3.9	−0.5
14	0.9	1.2
15	−0.2	−2.7
16	−2.2	−1.4
17	−0.2	−0.8
18	−0.7	−1.9
19	−1.5	−1.1
20	−0.4	−1.0
21	−0.6	0.6
22	0.2	−2.7
23	0	−2.2
24	−6.6	−1.7
25	−2.6	−3.4
26	−0.3	−0.1
27	−2.3	−1.2
28	−2	−0.4
29	−0.3	0.8
30	−0.1	−0.4
31	−0.1	−0.1
32	−0.1	−1.3
33	−0.1	0
34	0	−0.9
35	−0.7	−0.7
36	−1.1	−0.2
1–12	−19.6	−12.5
13–14	−3	0.7
15–36	−21.9	−22.8
Total ΔG	−44.5	−34.6