2 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 | T01 | T09 | T16 |
|---|---|---|---|---|---|---|
|
OSA_Lib_205
[H]O/N=C1/C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.853 | 0.853 | 1 | 0.85 | ||
|
OSA_Lib_205
[H]O/N=C1/C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
|
0.785 | 0.784 | 2 | 0.79 | 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_205 [H]O/N=C1/C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@H](c1ccc(Cl)cc1)C2 |
T09 native IFP available |
T09 selection_import_t09 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -20.475 | -0.89529 | 22 | 3 | Pose |
| OSA_Lib_205 [H]O/N=C1/C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2 |
T01 native IFP available |
T01 selection_import_t01 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -26.2202 | -0.919161 | 18 | 0 | Pose |
| OSA_Lib_205 [H]O/N=C1/C[C@]2([N+]3([H])CCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2 |
T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -23.6707 | -0.833666 | 14 | 3 | Pose |