Table 4.
Results of binary classification tree analysis based on partial energetic characteristics of docking poses of compounds under investigation
| Compound | Absolute values of descriptors (kcal/mol)a
|
Observed value | Predicted value | Terminal node | |||
|---|---|---|---|---|---|---|---|
| Arg201 | Gly202 | Ala261 | Thr199H | ||||
| AG-11/01 | 10.63 | 9.85 | 4.10 | 2.5 | Active | Active | 2 |
| AG-11/02 | 13.70 | 8.52 | 3.86 | 2.16 | Active | Active | 2 |
| AG-11/03 | 0 | 5.03 | 9.13 | 2.5 | Active | Active | 2 |
| AG-11/04 | 0 | 7.44 | 20.04 | 0 | Active | Active | 6 |
| AG-11/05 | 0 | 7.57 | 3.38 | 2.5 | Active | Active | 2 |
| AG-11/06 | 7.01 | 0 | 8.66 | 1.97 | Active | Active | 2 |
| AG-11/07 | 0 | 4.02 | 3.65 | 1.92 | Active | Active | 2 |
| AG-11/08 | 11.11 | 9.97 | 3.22 | 0 | Active | Active | 8 |
| AG-11/09 | 10.62 | 4.01 | 9.30 | 0 | Active | Active | 6 |
| AG-11/10 | 0 | 9.10 | 0 | 0 | Active | Active | 8 |
| AG-11/11 | 8.45 | 7.65 | 5.09 | 2.5 | Active | Active | 2 |
| AG-11/12 | 5.90 | 9.07 | 3.28 | 0 | Active | Active | 8 |
| AG-11/13 | 0 | 8.07 | 10.39 | 0 | NA | NA | 9 |
| AG-11/14 | 0 | 0 | 0 | 0 | NA | NA | 9 |
| AG-11/15 | 5.85 | 5.02 | 7.76 | 0 | Active | NA | 9 |
| AG-11/16 | 3.89 | 5.09 | 4.54 | 2.5 | Active | Active | 2 |
| AG-11/19 | 6.27 | 7.67 | 4.24 | 0 | NA | NA | 9 |
| AG-11/20 | 0 | 9.22 | 0 | 0 | Active | Active | 8 |
| AG-11/21 | 0 | 6.43 | 0 | 0 | Active | NA | 9 |
| AG-11/22 | 0 | 9.78 | 5.29 | 0 | Active | Active | 8 |
| AG-11/23 | 0 | 4.09 | 12.82 | 0.79 | Active | Active | 2 |
| AG-11/24 | 0 | 7.81 | 9.89 | 2.5 | Active | Active | 2 |
| AG-11/25 | 10.28 | 7.10 | 9.42 | 0 | Active | NA | 9 |
| AG-11/26 | 0 | 9.23 | 4.58 | 0 | Active | Active | 8 |
| AG-09/1 | 15.63 | 8.17 | 3.54 | 2.5 | Active | Active | 2 |
| AG-09/2 | 4.73 | 9.99 | 3.05 | 1.29 | Active | Active | 2 |
| AG-09/11 | 11.98 | 10.53 | 4.22 | 0 | NA | Active | 8 |
| AG-09/12 | 0 | 0 | 5.54 | 0 | NA | NA | 9 |
| AG-09/13 | 14.09 | 11.35 | 0 | 2.5 | Active | Active | 2 |
| AG-09/14 | 8.00 | 5.59 | 3.34 | 2.5 | Active | Active | 2 |
| AG-09/15 | 0 | 3.35 | 11.85 | 0 | NA | NA | 9 |
| AG-09/16 | 0 | 7.18 | 3.20 | 2.5 | Active | Active | 2 |
| AG-09/17 | 17.54 | 0 | 0 | 0 | Active | Active | 4 |
| AG-09/18 | 11.20 | 10.08 | 4.14 | 2.5 | Active | Active | 2 |
| AG-09/19 | 9.41 | 7.88 | 4.12 | 2.5 | Active | Active | 2 |
| AG-09/20 | 0 | 0 | 0 | 0 | Active | NA | 9 |
| AG-09/21 | 0 | 5.49 | 4.08 | 2.0 | Active | Active | 2 |
| AG-09/22 | 0 | 6.46 | 4.64 | 2.4 | Active | Active | 2 |
| AG-09/23 | 5.16 | 4.46 | 10.69 | 0 | Active | Active | 6 |
| AG-09/24 | 7.02 | 0 | 4.48 | 0 | Active | NA | 9 |
| AG-09/25 | 11.89 | 8.01 | 3.39 | 0 | NA | NA | 9 |
| AG-09/26 | 0 | 5.24 | 13.56 | 0 | NA | NA | 9 |
| AG-09/27 | 11.92 | 9.12 | 0 | 0 | NA | Active | 8 |
| AG-09/28 | 0 | 5.82 | 10.21 | 2.72 | NA | Active | 2 |
| AG-09/29 | 12.46 | 9.04 | 4.86 | 2.25 | NA | Active | 2 |
| AG-09/30 | 13.65 | 7.91 | 0 | 0 | NA | NA | 9 |
| AG-09/31 | 0 | 4.73 | 8.30 | 0 | NA | NA | 9 |
| AG-09/32 | 12.86 | 3.18 | 0 | 2.05 | NA | Active | 2 |
| AG-09/33 | 9.03 | 3.93 | 0 | 0 | NA | NA | 9 |
| AG-09/34 | 4.96 | 3.34 | 6.23 | 0 | NA | NA | 9 |
| AG-09/35 | 12.01 | 8.56 | 3.58 | 0 | NA | NA | 9 |
| fMLF-OMe | 14.18 | 7.4 | 4.67 | 0 | Active | Active | 4 |
| fMLΨ(COO)F-NHBzl | 10.04 | 3.18 | 5.17 | 0 | Active | NA | 9 |
| [Pheol]3 | 3.95 | 3.36 | 13.82 | 0 | NA | NA | 9 |
| fCLFC-OMe | 0 | 0 | 0 | 0 | NA | NA | 9 |
| fM-azaPF-OMe | 11.5 | 7.05 | 0 | 0 | NA | NA | 9 |
| boc-cis-4-mercaptomethyl-PLF-OMe | 17.89 | 8.75 | 0 | 0 | Active | Active | 4 |
| fMLF | 15.72 | 5.54 | 6.91 | 0 | Active | Active | 4 |
| fMΨ(COO)Aib-F-OMe | 0 | 0 | 0 | 0 | NA | NA | 9 |
| fM-(NMe)LF-OMe | 0 | 6.24 | 3.66 | 0 | NA | NA | 9 |
a
Partial terms of the docking score reflecting interactions with the corresponding three residues or H-bond energy with Thr199 residue. All terms were negative, and their absolute values are presented. A H-bond in MVD MolDock has an upper energy limit of 2.5 kcal mol-1. For molecule AG-09/28, a sum of energies for two H-bonds with Thr199 is presented. Such a limit did not influence accuracy of the binary classification tree model, which is based on simple splitting rules applied to the descriptors