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 | T03 | T15 |
|---|---|---|---|---|---|---|
|
OSA_Lib_246
[H][N+]1(CC)CCN(CC[N@@+]2([H])CC[C@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1
|
0.830 | 0.830 | 1 | 0.83 | ||
|
OSA_Lib_246
[H][N+]1(CC)CCN(CC[N@+]2([H])CC[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1
|
0.824 | 0.824 | 1 | 0.82 | ||
|
OSA_Lib_246
[H][N+]1(CC)CCN(CC[N@@+]2([H])CC[C@]3([N+]([H])(C)C)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_246 [H][N+]1(CC)CCN(CC[N@@+]2([H])CC[C@]3([N+]([H])(C)C)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 | -24.4199 | -0.787379 | 21 | 1 | Pose |
| OSA_Lib_246 [H][N+]1(CC)CCN(CC[N@+]2([H])CC[C@@]3([N+]([H])(C)C)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1 |
T03 native IFP available |
T03 selection_import_t03 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -24.6908 | -0.850919 | 21 | 0 | Pose |
| OSA_Lib_246 [H][N+]1(CC)CCN(CC[N@@+]2([H])CC[C@]3([N+]([H])(C)C)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 | -21.5301 | -0.728441 | 13 | 2 | Pose |