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 | T02 | T15 | T16 |
|---|---|---|---|---|---|---|
|
OSA_Lib_137
[H][N+]1(C)CCN(CCC(=O)N2C[C@H]3[C@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1
|
0.848 | 0.848 | 1 | 0.85 | ||
|
OSA_Lib_137
[H][N+]1(C)CCN(CCC(=O)N2C[C@H]3[C@H](c4ccccc4)C[C@]([N+]([H])(C)C)(C[C@H]3c3ccccc3)C2)CC1
|
0.843 | 0.843 | 1 | 0.84 | ||
|
OSA_Lib_137
[H][N+](C)(C)[C@]12C[C@H](c3ccccc3)[C@H](CN(C(=O)CCN3CCN(C)CC3)C1)[C@H](c1ccccc1)C2
|
0.811 | 0.811 | 1 | 0.81 |
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_137 [H][N+]1(C)CCN(CCC(=O)N2C[C@H]3[C@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -28.4302 | -0.786043 | 17 | 1 | Pose |
| OSA_Lib_137 [H][N+]1(C)CCN(CCC(=O)N2C[C@H]3[C@H](c4ccccc4)C[C@]([N+]([H])(C)C)(C[C@H]3c3ccccc3)C2)CC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.843 | 0.976 | 0.597 | native_similarity | final_rank_score | -19.6087 | -0.555352 | 14 | 2 | Pose |
| OSA_Lib_137 [H][N+](C)(C)[C@]12C[C@H](c3ccccc3)[C@H](CN(C(=O)CCN3CCN(C)CC3)C1)[C@H](c1ccccc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -17.4647 | -0.501226 | 17 | 0 | Pose |