2 compounds in matrix
2 best compound-target hits listed
2 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 | T15 | T16 |
|---|---|---|---|---|---|
|
OSA_Lib_326
[H]N([H])c1ccc([C@@H]2C[C@@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@@H]2C[N+]([H])([H])C3)cc1
|
0.777 | 0.777 | 1 | 0.78 | |
|
OSA_Lib_326
[H]N([H])c1ccc([C@@H]2C[C@@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@@H]2C[N+]([H])([H])C3)cc1
|
0.766 | 0.766 | 1 | 0.77 |
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_326 [H]N([H])c1ccc([C@@H]2C[C@@]3(N4CCCC4)C[C@@H](c4ccccc4)[C@@H]2C[N+]([H])([H])C3)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -28.4166 | -1.02551 | 13 | 5 | Pose |
| OSA_Lib_326 [H]N([H])c1ccc([C@@H]2C[C@@]3([N+]4([H])CCCC4)C[C@@H](c4ccccc4)[C@@H]2C[N+]([H])([H])C3)cc1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -21.5277 | -0.885815 | 13 | 4 | Pose |