2 compounds in matrix
4 best compound-target hits listed
4 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 | T16 | T19 | T22 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_209
[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
|
0.816 | 0.816 | 1 | 0.82 | |||
|
OSA_Lib_209
[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
|
0.795 | 0.771 | 3 | 0.80 | 0.77 | 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_209 [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 |
T22 native IFP available |
T22 selection_import_t22 |
0.816 | 1.000 | 0.476 | native_similarity | final_rank_score | -28.58 | -1.03493 | 17 | 7 | Pose |
| OSA_Lib_209 [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 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -26.4921 | -0.904028 | 19 | 0 | Pose |
| OSA_Lib_209 [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 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -24.5376 | -0.865766 | 17 | 4 | Pose |
| OSA_Lib_209 [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 |
T19 native IFP available |
T19 selection_import_t19 |
0.746 | 1.000 | 0.273 | native_similarity | final_rank_score | -23.1209 | -1.06874 | 23 | 3 | Pose |