5 compounds in matrix
5 best compound-target hits listed
5 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 | T10 | T16 | T21 |
|---|---|---|---|---|---|---|---|---|
|
OSA_Lib_201
[H][N+]1([C@]23C[C@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.873 | 0.873 | 1 | 0.87 | ||||
|
OSA_Lib_201
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)c2ccc4c(c2)OCO4)C3)CCCCC1
|
0.871 | 0.871 | 1 | 0.87 | ||||
|
OSA_Lib_201
[H][N+]1([C@]23C[C@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1
|
0.847 | 0.847 | 1 | 0.85 | ||||
|
OSA_Lib_201
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccc5c(c4)OCO5)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.798 | 0.798 | 1 | 0.80 | ||||
|
OSA_Lib_201
[H][N+]1([C@]23C[C@@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1
|
0.786 | 0.786 | 1 | 0.79 |
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_201 [H][N+]1([C@]23C[C@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -19.6807 | -0.639464 | 14 | 7 | Pose |
| OSA_Lib_201 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@@H](c4ccccc4)C2)[C@H](OC(=O)c2ccc4c(c2)OCO4)C3)CCCCC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -19.5575 | -0.586425 | 21 | 2 | Pose |
| OSA_Lib_201 [H][N+]1([C@]23C[C@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CCCCC1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -13.1281 | -0.504622 | 14 | 7 | Pose |
| OSA_Lib_201 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccc5c(c4)OCO5)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -20.9446 | -0.55734 | 16 | 1 | Pose |
| OSA_Lib_201 [H][N+]1([C@]23C[C@@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCCC1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -18.5865 | -0.513285 | 13 | 0 | Pose |