6 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 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_189
[H]N(C(=O)C[N+]1([H])CCCC1)[C@H]1C[C@]2(N3CC[N+]([H])(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.839 | 0.839 | 1 | 0.84 | |||||
|
OSA_Lib_189
[H]N(C(=O)C[N+]1([H])CCCC1)[C@H]1C[C@]2(N3CC[N+]([H])(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.831 | 0.831 | 1 | 0.83 | |||||
|
OSA_Lib_189
[H]N(C(=O)C[N+]1([H])CCCC1)[C@H]1C[C@]2(N3CC[N+]([H])(C)CC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.805 | 0.805 | 1 | 0.81 | |||||
|
OSA_Lib_189
[H]N(C(=O)C[N+]1([H])CCCC1)[C@@H]1C[C@]2(N3CC[N+]([H])(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.783 | 0.783 | 1 | 0.78 | |||||
|
OSA_Lib_189
[H]N(C(=O)C[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]3([H])CCN(C)CC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.779 | 0.779 | 1 | 0.78 | |||||
|
OSA_Lib_189
[H]N(C(=O)C[N+]1([H])CCCC1)[C@@H]1C[C@@]2(N3CC[N+]([H])(C)CC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.777 | 0.777 | 1 | 0.78 |
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_189 [H]N(C(=O)C[N+]1([H])CCCC1)[C@H]1C[C@]2(N3CC[N+]([H])(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T22 native IFP available |
T22 selection_import_t22 |
0.839 | 1.000 | 0.540 | native_similarity | final_rank_score | -31.7059 | -0.866518 | 24 | 4 | Pose |
| OSA_Lib_189 [H]N(C(=O)C[N+]1([H])CCCC1)[C@H]1C[C@]2(N3CC[N+]([H])(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -23.7955 | -0.531787 | 10 | 3 | Pose |
| OSA_Lib_189 [H]N(C(=O)C[N+]1([H])CCCC1)[C@H]1C[C@]2(N3CC[N+]([H])(C)CC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T03 native IFP available |
T03 selection_import_t03 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -27.5138 | -0.745056 | 18 | 2 | Pose |
| OSA_Lib_189 [H]N(C(=O)C[N+]1([H])CCCC1)[C@@H]1C[C@]2(N3CC[N+]([H])(C)CC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.783 | 1.000 | 0.379 | native_similarity | final_rank_score | -27.172 | -0.747845 | 17 | 3 | Pose |
| OSA_Lib_189 [H]N(C(=O)C[N+]1([H])CCCC1)[C@H]1C[C@@]2([N+]3([H])CCN(C)CC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -23.0192 | -0.67019 | 15 | 4 | Pose |
| OSA_Lib_189 [H]N(C(=O)C[N+]1([H])CCCC1)[C@@H]1C[C@@]2(N3CC[N+]([H])(C)CC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -21.7052 | -0.617208 | 13 | 5 | Pose |