3 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49684351 [H]Oc1ccc2ccccc2c1/C=[N+]([H])/N=C(\O)c1cccs1 |
T10 native IFP available |
T10 selection_import_t10 |
0.874 | 1.000 | 0.640 | native_similarity | final_rank_score | -12.4326 | -1.17113 | 15 | 8 | Pose |
| Z49684351 [H]Oc1ccc2ccccc2c1/C=N/N([H])C(=O)c1cccs1 |
T07 native IFP available |
T07 selection_import_t07 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -34.9296 | -1.76656 | 16 | 6 | Pose |
| Z49684351 [H]Oc1ccc2ccccc2c1/C=N\N([H])C(=O)c1cccs1 |
T03 native IFP available |
T03 selection_import_t03 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -26.0405 | -1.28851 | 10 | 6 | Pose |