4 compounds in matrix
5 best compound-target hits listed
4 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 | T11 | T15 | T20 |
|---|---|---|---|---|---|---|---|
|
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])([H])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1
|
0.851 | 0.850 | 2 | 0.85 | 0.85 | ||
|
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
|
0.834 | 0.834 | 1 | 0.83 | |||
|
OHD_TC2_8
c1ccc(-c2nc(N3CC[C@@H](c4ccccn4)C3)c3ccccc3n2)nc1
|
0.799 | 0.799 | 1 | 0.80 |
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_8 [H][n+]1ccccc1[C@@H]1CCN(c2nc(-c3ccccn3)nc3ccccc23)C1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -22.0879 | -0.840604 | 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 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -21.9101 | -0.622626 | 19 | 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 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_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])Cc5cn(Cc6ccccc6)nn5)[C@@]4(C)CC[C@@H]32)C1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -25.6398 | -0.698876 | 20 | 0 | Pose |
| OHD_TC2_8 c1ccc(-c2nc(N3CC[C@@H](c4ccccn4)C3)c3ccccc3n2)nc1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -16.7271 | -0.634123 | 10 | 2 | Pose |