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 | T16 | T20 |
|---|---|---|---|---|---|---|
|
OSA_Lib_184
[H][N+]1(C)CCN([C@]23C[C@@H]([N+]([H])([H])CC(=O)N(CC)CC)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1
|
0.935 | 0.935 | 1 | 0.93 | ||
|
OSA_Lib_184
[H]N(CC(=O)N(CC)CC)[C@H]1C[C@]2([N+]3([H])CCN(C)CC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2
|
0.837 | 0.837 | 1 | 0.84 | ||
|
OSA_Lib_184
[H][N+]1(C)CCN([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H]([N+]([H])([H])CC(=O)N(CC)CC)C3)CC1
|
0.799 | 0.799 | 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_184 [H][N+]1(C)CCN([C@]23C[C@@H]([N+]([H])([H])CC(=O)N(CC)CC)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.935 | 0.983 | 0.846 | native_similarity | final_rank_score | -10.8456 | -0.387063 | 13 | 4 | Pose |
| OSA_Lib_184 [H]N(CC(=O)N(CC)CC)[C@H]1C[C@]2([N+]3([H])CCN(C)CC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.837 | 0.987 | 0.558 | native_similarity | final_rank_score | -19.3035 | -0.577185 | 23 | 0 | Pose |
| OSA_Lib_184 [H][N+]1(C)CCN([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H]([N+]([H])([H])CC(=O)N(CC)CC)C3)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -19.3949 | -0.500157 | 15 | 2 | Pose |