5 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 | T03 | T15 | T16 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_56
[H]N(C(=O)CCN1CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.843 | 0.843 | 1 | 0.84 | |||||
|
OSA_Lib_56
[H]N(C(=O)CCN1CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.841 | 0.841 | 1 | 0.84 | |||||
|
OSA_Lib_56
[H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.827 | 0.827 | 1 | 0.83 | |||||
|
OSA_Lib_56
[H]N(C(=O)CCN1CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.804 | 0.804 | 1 | 0.80 | |||||
|
OSA_Lib_56
[H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.804 | 0.788 | 2 | 0.77 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OSA_Lib_56 [H]N(C(=O)CCN1CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T22 native IFP available |
T22 selection_import_t22 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -25.609 | -0.790263 | 21 | 4 | Pose |
| OSA_Lib_56 [H]N(C(=O)CCN1CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -17.1463 | -0.515473 | 13 | 3 | Pose |
| OSA_Lib_56 [H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T03 native IFP available |
T03 selection_import_t03 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -28.7833 | -0.75976 | 20 | 1 | Pose |
| OSA_Lib_56 [H]N(C(=O)CCN1CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -24.0895 | -0.635254 | 16 | 2 | Pose |
| OSA_Lib_56 [H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T17 native IFP available |
T17 selection_import_t17 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -26.759 | -0.657565 | 19 | 3 | Pose |
| OSA_Lib_56 [H]N(C(=O)CCN1CC[N+]([H])(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -29.4252 | -0.647023 | 18 | 4 | Pose |