Table 2.
T-test of distance between intra-cluster and inter-cluster compound binding modes generated by converting the docked pose into protein-ligand interaction profile (α=0.01)
| Target protein | H0 | Average distance of intra-cluster compounds (Å) | Average distance of inter-cluster compounds (Å) | Stda of distance of intra-cluster compounds | Stda of distance of inter-cluster compounds | p-value |
|---|---|---|---|---|---|---|
| DHFR | Reject | 0.21 | 0.50 | 0.09 | 0.13 | 1.71E-58 |
| ESA | Reject | 0.25 | 0.42 | 0.13 | 0.12 | 7.04E-20 |
| EST | Reject | 0.31 | 0.48 | 0.09 | 0.12 | 7.94E-39 |
| NA | Reject | 0.17 | 0.73 | 0.07 | 0.20 | 0.00E+00 |
| TK | Reject | 0.19 | 0.47 | 0.08 | 0.15 | 3.89E-64 |
a Standard Deviation