Mol. No. Molecular Formula Binding Energy in ΔG Kcal/Mol. Binding Energy with Cluster Size (Number of Conformations). Value in brackets are cluster size
Non – GA Docking GA Docking 1 2 3
1 C11H10N2S -9.42 -9.734 -9.7 (26) -9.44 (1) -8.84 (2)
2 C11H10N2S -9.83 -8.172 -8.1 (32) -8.13 (3) -8.08 (4)
3 C11H10N2S -9.20 -8.071 -8.07 (10) -8.05 (21) -7.69 (2)
4 C12H12N2OS -8.87 -8.324 -8.3 (17) -8.09 (2) -7.61 (1)
5 C11H10N2OS -9.84 -8.208 -8.21 (36) -8.10 (6) -7.50 (1)
6 C12H12N2OS -9.74 -8.912 -8.9 (23) -8.40 (1) -8.18 (1)
7 C17H14N2S -12.62 -12.58 -12.5 (8) -11.85 (3) -11.65 (2)
8 C17H14N2OS -12.11 -12.30 -12.30 (19) -11.99 (2) -11.98 (1)
9 C18H16N2OS -12.12 -10.63 -10.64 (14) -10.16 (2) -10.08 (2)
10 C17H13N3O -12.50 -10.21 -10.21 (3) -10.19 (20) -9.86 (1)
11 C18H15N3O -10.69 -11.56 -11.5 (23) -11.3 (1) -11.1 (1)
12 C17H13N3O2 -12.03 -11.36 -11.37 (21) -11.1 (1) -10.7 (2)
13 C13H13N3 -10.42 -10.22 -10.22 (15) -9.7 (1) -9.5 (1)
14 C16H13N3O2 -11.14 -11.34 -11.35 (49) -10.5 (2) -10.1 (2)
15 C17H14N2O -12.49 -12.68 -12.68 (27) -12.1 (1) -11.8 (1)
16 C11H11N3O -9.30 -9.89 -9.89 (35) -9.2 (3) -8.9 (1)
17 C17H14N2O2 -10.96 -11.18 -11.19 (34) -10.4 (2) -9.6 (1)
18 C17H13ClN2O -12.99 -12.64 -12.64 (29) -11.9 (4) -11.7 (7)
19 C18H13ClN2O -11.91 -12.16 -12.17 (12) -11.6 (2) -11.3 (1)
20 C5H7N3S -6.21 -5.98 -5.98 (12) -5.9 (4) -5.7 (1)
Table 7: Binding energies and cluster size for Pyrimidine class of compounds while docked with Enoyl ACP Reductase (PDB Ref. No.: 2NTV).