4 compounds in matrix
4 best compound-target hits listed
4 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 | T20 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_253
[H][N+]1(C)CCN(CCN2C[C@H]3[C@H](c4ccccc4)C[C@]([N+]4([H])CCCC4)(C[C@H]3c3ccccc3)C2)CC1
|
0.848 | 0.848 | 1 | 0.85 | |||
|
OSA_Lib_253
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(CCN4CCN(C)CC4)C2)[C@@H](c2ccccc2)C3)CCCC1
|
0.847 | 0.847 | 1 | 0.85 | |||
|
OSA_Lib_253
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(CCN4CCN(C)CC4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.841 | 0.841 | 1 | 0.84 | |||
|
OSA_Lib_253
[H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(CCN4CCN(C)CC4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.818 | 0.818 | 1 | 0.82 |
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_253 [H][N+]1(C)CCN(CCN2C[C@H]3[C@H](c4ccccc4)C[C@]([N+]4([H])CCCC4)(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 | -24.6084 | -0.738174 | 17 | 1 | Pose |
| OSA_Lib_253 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(CCN4CCN(C)CC4)C2)[C@@H](c2ccccc2)C3)CCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.847 | 0.985 | 0.589 | native_similarity | final_rank_score | -21.9878 | -0.638304 | 18 | 1 | Pose |
| OSA_Lib_253 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(CCN4CCN(C)CC4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -14.2143 | -0.347895 | 13 | 0 | Pose |
| OSA_Lib_253 [H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(CCN4CCN(C)CC4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.818 | 0.971 | 0.534 | native_similarity | final_rank_score | -18.3013 | -0.529028 | 16 | 0 | Pose |