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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57325700 [H]Oc1ccc(-c2n([H])c(-c3ccccc3)c(-c3ccccc3)[n+]2[H])cc1OC |
T13 native IFP available |
T13 selection_import_t13 |
0.817 | 1.000 | 0.477 | native_similarity | final_rank_score | -22.5382 | -1.05579 | 22 | 5 | Pose |
| Z57325700 [H]Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2[H])cc1OC |
T08 native IFP available |
T08 selection_import_t08 |
0.805 | 1.000 | 0.442 | native_similarity | final_rank_score | -28.1786 | -1.22532 | 18 | 5 | Pose |
| Z57325700 [H]Oc1ccc(-c2n([H])c(-c3ccccc3)c(-c3ccccc3)[n+]2[H])cc1OC |
T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -23.0373 | -0.885329 | 15 | 5 | Pose |