Table 5.
Sample no. | Ligand | Receptor-ligand complex | Binding affinity (kcal/mol) |
---|---|---|---|
1 | IMPHY002419 | 2WAF_IMPHY002419 | −10.7 |
2 | IMPHY003982 | 2WAF_IMPHY003982 | −5.2 |
3 | IMPHY003992 | 2WAF_IMPHY003992 | −9.1 |
4 | IMPHY005537 | 2WAF_IMPHY005537 | −8.5 |
5 | IMPHY006864 | 2WAF_IMPHY006864 | −8.5 |
6 | IMPHY006904 | 2WAF_IMPHY006904 | −8.5 |
7 | IMPHY011789 | 2WAF_IMPHY011789 | −5 |
8 | IMPHY012021 | 2WAF_IMPHY012021 | −5.6 |
9 | IMPHY012061 | 2WAF_IMPHY012061 | −5 |
10 | IMPHY012147 | 2WAF_IMPHY012147 | −5.1 |
11 | IMPHY012175 | 2WAF_IMPHY012175 | −5.2 |
12 | IMPHY014836 | 2WAF_IMPHY014836 | −8.7 |
13 | IMPHY014852 | 2WAF_IMPHY014852 | −5.1 |
14 | IMPHY014923 | 2WAF_IMPHY014923 | −5.2 |
15 | L-Amoxicillin | 2WAF_L-amoxicillin | −8.6 |
16 | Penicillin-G | 2WAF_penicillin-G | −7 |
17 | Cefprozil | 2WAF_cefprozil | −8.1 |
Bold value represents the highest affinity and relative to the standard compound.