3 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 | T03 | T10 | T21 |
|---|---|---|---|---|---|---|---|
|
OSA_Lib_109
[H][N+]1([C@]23C[C@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.922 | 0.900 | 2 | 0.88 | 0.92 | ||
|
OSA_Lib_109
[H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccc5c(c4)OCO5)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.841 | 0.841 | 1 | 0.84 | |||
|
OSA_Lib_109
[H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H]([C@H](OC(=O)c4ccc5c(c4)OCO5)C2)[C@H](c2ccccc2)C3)CCCC1
|
0.812 | 0.812 | 1 | 0.81 |
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_109 [H][N+]1([C@]23C[C@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -20.731 | -0.5725 | 15 | 5 | Pose |
| OSA_Lib_109 [H][N+]1([C@]23C[C@H](OC(=O)c4ccc5c(c4)OCO5)[C@H]([C@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CCCC1 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.879 | 1.000 | 0.653 | native_similarity | final_rank_score | -13.4213 | -0.601537 | 13 | 7 | Pose |
| OSA_Lib_109 [H][N+]1([C@]23C[C@H](c4ccccc4)[C@H]([C@H](OC(=O)c4ccc5c(c4)OCO5)C2)[C@H](c2ccccc2)C3)CCCC1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -18.6413 | -0.602657 | 17 | 3 | Pose |
| OSA_Lib_109 [H][N+]1([C@@]23C[C@H](c4ccccc4)[C@@H]([C@H](OC(=O)c4ccc5c(c4)OCO5)C2)[C@H](c2ccccc2)C3)CCCC1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -17.6835 | -0.701477 | 18 | 1 | Pose |