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 | T16 |
|---|---|---|---|---|---|---|
|
OSA_Lib_142
[H][N+]1(C)CCN(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@@]([N+]([H])(C)C)(C[C@H]3c3ccccc3)C2)CC1
|
0.861 | 0.861 | 1 | 0.86 | ||
|
OSA_Lib_142
[H][N+]1(C)CCN(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1
|
0.830 | 0.830 | 1 | 0.83 | ||
|
OSA_Lib_142
[H][N+]1(C)CCN(CC[N@+]2([H])C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@@H]3c3ccccc3)C2)CC1
|
0.829 | 0.829 | 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_142 [H][N+]1(C)CCN(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@@]([N+]([H])(C)C)(C[C@H]3c3ccccc3)C2)CC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.861 | 0.985 | 0.630 | native_similarity | final_rank_score | -15.9817 | -0.64429 | 18 | 1 | Pose |
| OSA_Lib_142 [H][N+]1(C)CCN(CCN2C[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 |
0.830 | 0.980 | 0.552 | native_similarity | final_rank_score | -21.4914 | -0.626523 | 18 | 1 | Pose |
| OSA_Lib_142 [H][N+]1(C)CCN(CC[N@+]2([H])C[C@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@@H]3c3ccccc3)C2)CC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.829 | 0.988 | 0.534 | native_similarity | final_rank_score | -16.9268 | -0.524549 | 16 | 0 | Pose |