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 | T03 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_313
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@@H](c2ccccc2)C3)CCCC1
|
0.835 | 0.835 | 1 | 0.83 | |||
|
OSA_Lib_313
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.802 | 0.802 | 1 | 0.80 | |||
|
OSA_Lib_313
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.793 | 0.793 | 1 | 0.79 | |||
|
OSA_Lib_313
[H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.779 | 0.779 | 1 | 0.78 |
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_313 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@@H](c2ccccc2)C3)CCCC1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -20.5557 | -0.487617 | 14 | 3 | Pose |
| OSA_Lib_313 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -14.0961 | -0.465857 | 19 | 0 | Pose |
| OSA_Lib_313 [H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.793 | 0.993 | 0.421 | native_similarity | final_rank_score | -22.904 | -0.562716 | 18 | 0 | Pose |
| OSA_Lib_313 [H][N+]1([C@]23C[C@@H](c4ccccc4)[C@H](CN(C(=O)CN4C=CC(N5CCCCC5)=CC4(C)C)C2)[C@H](c2ccccc2)C3)CCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -20.4281 | -0.460232 | 15 | 0 | Pose |