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_97
[H][N+]1([C@]23C[C@H](OC(=O)c4cccnc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
|
0.866 | 0.866 | 1 | 0.87 | ||
|
OSA_Lib_97
[H][N+]1([C@]23C[C@H](OC(=O)c4cccnc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.838 | 0.838 | 1 | 0.84 | ||
|
OSA_Lib_97
[H][N+]1([C@@]23C[C@H](OC(=O)c4cccnc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.782 | 0.782 | 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_97 [H][N+]1([C@]23C[C@H](OC(=O)c4cccnc4)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -12.8736 | -0.695403 | 21 | 1 | Pose |
| OSA_Lib_97 [H][N+]1([C@]23C[C@H](OC(=O)c4cccnc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -15.1941 | -0.633768 | 21 | 1 | Pose |
| OSA_Lib_97 [H][N+]1([C@@]23C[C@H](OC(=O)c4cccnc4)[C@@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -14.2098 | -0.50486 | 14 | 1 | Pose |