3 compounds in matrix
3 best compound-target hits listed
3 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 | T22 |
|---|---|---|---|---|---|---|
|
OSA_Lib_66
[H]N([H])C(=O)CN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.846 | 0.846 | 1 | 0.85 | ||
|
OSA_Lib_66
[H]N([H])C(=O)CN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
|
0.839 | 0.839 | 1 | 0.84 | ||
|
OSA_Lib_66
[H]N([H])C(=O)C[N@@+]1([H])CC[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.802 | 0.802 | 1 | 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_66 [H]N([H])C(=O)CN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T15 native IFP available |
T15 selection_import_t15 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -27.4332 | -0.892762 | 20 | 2 | Pose |
| OSA_Lib_66 [H]N([H])C(=O)CN1CC[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2 |
T22 native IFP available |
T22 selection_import_t22 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -30.844 | -0.959939 | 20 | 5 | Pose |
| OSA_Lib_66 [H]N([H])C(=O)C[N@@+]1([H])CC[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2 |
T03 native IFP available |
T03 selection_import_t03 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -27.5482 | -0.84904 | 19 | 2 | Pose |