6 compounds in matrix
12 best compound-target hits listed
10 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 | T01 | T08 | T11 | T14 | T16 | T17 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_TC2_88
[H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[N+]([H])([H])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1
|
0.896 | 0.815 | 7 | 0.83 | 0.85 | 0.77 | 0.81 | 0.79 | 0.76 | 0.90 | |||
|
OHD_TC2_8
[H][n+]1ccccc1[C@H]1CCN(c2nc(-c3ccccn3)nc3ccccc23)C1
|
0.859 | 0.859 | 1 | 0.86 | |||||||||
|
OHD_TC2_88
[H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N([H])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1
|
0.817 | 0.817 | 1 | 0.82 | |||||||||
|
OHD_TC2_8
[H][n+]1ccccc1[C@@H]1CCN(c2nc(-c3ccccn3)nc3ccccc23)C1
|
0.807 | 0.807 | 1 | 0.81 | |||||||||
|
OHD_TC2_8
c1ccc(-c2nc(N3CC[C@H](c4ccccn4)C3)c3ccccc3n2)nc1
|
0.805 | 0.805 | 1 | 0.81 | |||||||||
|
OHD_TC2_8
c1ccc(-c2nc(N3CC[C@@H](c4ccccn4)C3)c3ccccc3n2)nc1
|
0.710 | 0.710 | 1 | 0.71 |
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_TC2_88 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[N+]([H])([H])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1 |
T21 native IFP available |
T21 selection_import_t21 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -29.4513 | -0.77582 | 18 | 7 | Pose |
| OHD_TC2_8 [H][n+]1ccccc1[C@H]1CCN(c2nc(-c3ccccn3)nc3ccccc23)C1 |
T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -25.0355 | -0.897155 | 12 | 2 | Pose |
| OHD_TC2_88 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[N+]([H])([H])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1 |
T11 native IFP available |
T11 selection_import_t11 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -25.3614 | -0.680581 | 13 | 4 | Pose |
| OHD_TC2_88 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[N+]([H])([H])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1 |
T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -22.3864 | -0.718329 | 18 | 4 | Pose |
| OHD_TC2_88 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N([H])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1 |
T20 native IFP available |
T20 selection_import_t20 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -21.0185 | -0.57024 | 12 | 5 | Pose |
| OHD_TC2_88 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[N+]([H])([H])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1 |
T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -26.6729 | -0.704469 | 18 | 4 | Pose |
| OHD_TC2_8 [H][n+]1ccccc1[C@@H]1CCN(c2nc(-c3ccccn3)nc3ccccc23)C1 |
T08 native IFP available |
T08 selection_import_t08 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -32.3952 | -1.28291 | 17 | 4 | Pose |
| OHD_TC2_8 c1ccc(-c2nc(N3CC[C@H](c4ccccn4)C3)c3ccccc3n2)nc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -18.0586 | -0.722932 | 9 | 3 | Pose |
| OHD_TC2_88 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[N+]([H])([H])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1 |
T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -25.3613 | -0.677487 | 18 | 6 | Pose |
| OHD_TC2_88 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[N+]([H])([H])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1 |
T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -21.4979 | -0.610939 | 13 | 7 | Pose |
| OHD_TC2_88 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[N+]([H])([H])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1 |
T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -22.1846 | -0.601922 | 12 | 3 | Pose |
| OHD_TC2_8 c1ccc(-c2nc(N3CC[C@@H](c4ccccn4)C3)c3ccccc3n2)nc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -31.4742 | -1.19338 | 20 | 1 | Pose |