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 | T02 | T15 | T16 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_230
[H][N+]1(C)CCN(CC[N@@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.830 | 0.825 | 3 | 0.83 | 0.83 | 0.82 | |
|
OSA_Lib_230
[H][N+]1(C)CCN(CC[N@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.797 | 0.797 | 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_230 [H][N+]1(C)CCN(CC[N@@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -22.812 | -0.767647 | 21 | 1 | Pose |
| OSA_Lib_230 [H][N+]1(C)CCN(CC[N@@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T02 native IFP available |
T02 selection_import_t02 |
0.830 | 1.000 | 0.515 | native_similarity | final_rank_score | -25.0703 | -0.821237 | 21 | 1 | Pose |
| OSA_Lib_230 [H][N+]1(C)CCN(CC[N@@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -23.3646 | -0.675604 | 16 | 1 | Pose |
| OSA_Lib_230 [H][N+]1(C)CCN(CC[N@+]2([H])CC[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -22.3371 | -0.677996 | 13 | 2 | Pose |