5 compounds in matrix
6 best compound-target hits listed
5 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 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_50
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.922 | 0.922 | 1 | 0.92 | ||||
|
OSA_Lib_50
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.843 | 0.829 | 2 | 0.81 | 0.84 | |||
|
OSA_Lib_50
[H]N(C(=O)CN1CC[N+]([H])(C)CC1)[C@@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.832 | 0.832 | 1 | 0.83 | ||||
|
OSA_Lib_50
[H]N(C(=O)CN1CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.823 | 0.823 | 1 | 0.82 | ||||
|
OSA_Lib_50
[H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.820 | 0.820 | 1 | 0.82 |
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_50 [H]N(C(=O)C[N+]1([H])CCN(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 dockmulti_91311c650f2e_T20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -17.1556 | -0.445225 | 12 | 3 | Pose |
| OSA_Lib_50 [H]N(C(=O)C[N+]1([H])CCN(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 dockmulti_91311c650f2e_T16 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -22.3964 | -0.541974 | 15 | 1 | Pose |
| OSA_Lib_50 [H]N(C(=O)CN1CC[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 dockmulti_91311c650f2e_T03 |
0.832 | 0.990 | 0.538 | native_similarity | final_rank_score | -22.3963 | -0.665054 | 21 | 1 | Pose |
| OSA_Lib_50 [H]N(C(=O)CN1CCN(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 dockmulti_91311c650f2e_T16 |
0.823 | 0.998 | 0.500 | native_similarity | final_rank_score | -22.5289 | -0.552137 | 14 | 1 | Pose |
| OSA_Lib_50 [H]N(C(=O)C[N+]1([H])CCN(C)CC1)[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -20.5205 | -0.440853 | 9 | 3 | Pose |
| OSA_Lib_50 [H]N(C(=O)C[N+]1([H])CCN(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 dockmulti_91311c650f2e_T15 |
0.815 | 0.992 | 0.485 | native_similarity | final_rank_score | -16.1778 | -0.458245 | 17 | 1 | Pose |