4 compounds in matrix
5 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 | T01 | T02 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_238
[H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.845 | 0.805 | 2 | 0.84 | 0.77 | |||
|
OSA_Lib_238
[H][N+]([H])(CN1CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2
|
0.789 | 0.789 | 1 | 0.79 | ||||
|
OSA_Lib_238
[H]N(C[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.764 | 0.764 | 1 | 0.76 | ||||
|
OSA_Lib_238
[H][N+]([H])(CN1CCCC1)[C@H]1C[C@@]2(N3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2
|
0.745 | 0.745 | 1 | 0.75 |
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_238 [H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T02 native IFP available |
T02 selection_import_t02 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -24.9055 | -0.796142 | 21 | 1 | Pose |
| OSA_Lib_238 [H][N+]([H])(CN1CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -20.2019 | -0.776526 | 15 | 1 | Pose |
| OSA_Lib_238 [H]N(C[N+]1([H])CCCC1)[C@@H]1C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -23.0597 | -0.712841 | 13 | 2 | Pose |
| OSA_Lib_238 [H]N(C[N+]1([H])CCCC1)[C@H]1C[C@]2([N+]3([H])CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -19.238 | -0.641736 | 11 | 2 | Pose |
| OSA_Lib_238 [H][N+]([H])(CN1CCCC1)[C@H]1C[C@@]2(N3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2 |
T01 native IFP available |
T01 selection_import_t01 |
0.745 | 1.000 | 0.273 | native_similarity | final_rank_score | -19.3046 | -0.797567 | 13 | 3 | Pose |