2 compounds in matrix
6 best compound-target hits listed
6 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T02 | T12 | T14 | T16 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
|
OHD_Babesia_16
[H]Oc1c2c(c(O[H])c3c1C(=O)c1ccccc1C3=O)[C@@H](O[C@H]1C[C@H]([N+]([H])([H])[H])[C@H](O[H])[C@H](C)O1)C[C@](O[H])(C(C)=O)C2
|
0.917 | 0.827 | 4 | 0.84 | 0.78 | 0.76 | 0.92 | ||
|
OHD_Babesia_16
[H]Oc1c2c(c(O[H])c3c1C(=O)c1ccccc1C3=O)[C@@H](O[C@H]1C[C@H](N([H])[H])[C@H](O[H])[C@H](C)O1)C[C@](O[H])(C(C)=O)C2
|
0.901 | 0.878 | 2 | 0.90 | 0.86 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Babesia_16 [H]Oc1c2c(c(O[H])c3c1C(=O)c1ccccc1C3=O)[C@@H](O[C@H]1C[C@H]([N+]([H])([H])[H])[C@H](O[H])[C@H](C)O1)C[C@](O[H])(C(C)=O)C2 |
T20 native IFP available |
T20 selection_import_t20 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -26.9022 | -0.755699 | 13 | 8 | Pose |
| OHD_Babesia_16 [H]Oc1c2c(c(O[H])c3c1C(=O)c1ccccc1C3=O)[C@@H](O[C@H]1C[C@H](N([H])[H])[C@H](O[H])[C@H](C)O1)C[C@](O[H])(C(C)=O)C2 |
T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -31.6917 | -0.91144 | 20 | 12 | Pose |
| OHD_Babesia_16 [H]Oc1c2c(c(O[H])c3c1C(=O)c1ccccc1C3=O)[C@@H](O[C@H]1C[C@H](N([H])[H])[C@H](O[H])[C@H](C)O1)C[C@](O[H])(C(C)=O)C2 |
T22 native IFP available |
T22 selection_import_t22 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -32.8827 | -0.934999 | 21 | 8 | Pose |
| OHD_Babesia_16 [H]Oc1c2c(c(O[H])c3c1C(=O)c1ccccc1C3=O)[C@@H](O[C@H]1C[C@H]([N+]([H])([H])[H])[C@H](O[H])[C@H](C)O1)C[C@](O[H])(C(C)=O)C2 |
T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -27.3156 | -0.70587 | 19 | 6 | Pose |
| OHD_Babesia_16 [H]Oc1c2c(c(O[H])c3c1C(=O)c1ccccc1C3=O)[C@@H](O[C@H]1C[C@H]([N+]([H])([H])[H])[C@H](O[H])[C@H](C)O1)C[C@](O[H])(C(C)=O)C2 |
T14 native IFP available |
T14 selection_import_t14 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -25.4339 | -0.681665 | 15 | 9 | Pose |
| OHD_Babesia_16 [H]Oc1c2c(c(O[H])c3c1C(=O)c1ccccc1C3=O)[C@@H](O[C@H]1C[C@H]([N+]([H])([H])[H])[C@H](O[H])[C@H](C)O1)C[C@](O[H])(C(C)=O)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -26.2231 | -0.654866 | 14 | 4 | Pose |