1 compounds in matrix
1 best compound-target hits listed
1 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 | T16 |
|---|---|---|---|---|
|
OSA_Lib_260
[H][N+](C)(C)CCN1C[C@H]2[C@@H](c3ccccc3)C[C@]([N+]3([H])CCCC3)(C[C@@H]2c2ccccc2)C1
|
0.811 | 0.811 | 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_260 [H][N+](C)(C)CCN1C[C@H]2[C@@H](c3ccccc3)C[C@]([N+]3([H])CCCC3)(C[C@@H]2c2ccccc2)C1 |
T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -19.089 | -0.751878 | 17 | 3 | Pose |