4 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 | T03 | T11 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_89
[H]N(C(=O)CN1CCN(C)CC1)[C@H]1C[C@]2([N+]([H])(C)C)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.854 | 0.854 | 1 | 0.85 | |||||
|
OSA_Lib_89
[H]N(C(=O)CN1CC[N+]([H])(C)CC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.850 | 0.850 | 1 | 0.85 | |||||
|
OSA_Lib_89
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.843 | 0.833 | 2 | 0.84 | 0.82 | ||||
|
OSA_Lib_89
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@@H]1C[C@@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.841 | 0.811 | 2 | 0.84 | 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_89 [H]N(C(=O)CN1CCN(C)CC1)[C@H]1C[C@]2([N+]([H])(C)C)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.854 | 0.967 | 0.643 | native_similarity | final_rank_score | -31.1721 | -0.913339 | 21 | 1 | Pose |
| OSA_Lib_89 [H]N(C(=O)CN1CC[N+]([H])(C)CC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -17.9314 | -0.456922 | 14 | 2 | Pose |
| OSA_Lib_89 [H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -21.682 | -0.574529 | 15 | 2 | Pose |
| OSA_Lib_89 [H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@@H]1C[C@@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.841 | 0.986 | 0.570 | native_similarity | final_rank_score | -22.4917 | -0.673671 | 20 | 0 | Pose |
| OSA_Lib_89 [H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@@H]1C[C@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.823 | 0.988 | 0.516 | native_similarity | final_rank_score | -21.7302 | -0.518624 | 11 | 1 | Pose |
| OSA_Lib_89 [H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@@H]1C[C@@]2([N+]([H])(C)C)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -13.0368 | -0.440533 | 12 | 2 | Pose |