2 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 | T09 | T15 | T16 |
|---|---|---|---|---|---|---|
|
OSA_Lib_204
[H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2
|
0.821 | 0.821 | 1 | 0.82 | ||
|
OSA_Lib_204
[H]O[C@@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2
|
0.801 | 0.800 | 2 | 0.80 | 0.80 |
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_204 [H]O[C@H]1C[C@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@H]1[C@@H](c1ccc(Cl)cc1)C2 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.821 | 0.976 | 0.533 | native_similarity | final_rank_score | -21.0626 | -0.666721 | 16 | 1 | Pose |
| OSA_Lib_204 [H]O[C@@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.801 | 0.982 | 0.466 | native_similarity | final_rank_score | -23.8945 | -0.759814 | 14 | 4 | Pose |
| OSA_Lib_204 [H]O[C@@H]1C[C@@]2([N+]3([H])CCCCC3)C[C@H](c3ccc(Cl)cc3)[C@@H]1[C@H](c1ccc(Cl)cc1)C2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.799 | 0.994 | 0.437 | native_similarity | final_rank_score | -27.1277 | -0.830825 | 14 | 2 | Pose |