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 | T18 |
|---|---|---|---|---|---|---|
|
OSA_Lib_218
[H][N+]1(C)CCN(CCCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1
|
0.858 | 0.858 | 1 | 0.86 | ||
|
OSA_Lib_218
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CCCN2CCN(C)CC2)C3)CCCC1
|
0.840 | 0.840 | 1 | 0.84 | ||
|
OSA_Lib_218
[H][N+]1(CCCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCN(C)CC1
|
0.832 | 0.832 | 1 | 0.83 |
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_218 [H][N+]1(C)CCN(CCCC(=O)O[C@@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -13.4716 | -0.696341 | 19 | 2 | Pose |
| OSA_Lib_218 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)CCCN2CCN(C)CC2)C3)CCCC1 |
T18 native IFP available |
T18 selection_import_t18 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -21.5858 | -0.593154 | 17 | 2 | Pose |
| OSA_Lib_218 [H][N+]1(CCCC(=O)O[C@H]2C[C@]3([N+]4([H])CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CCN(C)CC1 |
T16 native IFP available |
T16 selection_import_t16 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -19.1066 | -0.636385 | 17 | 1 | Pose |