2 compounds in matrix
4 best compound-target hits listed
4 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49894143 | T13 native IFP available |
T13 selection_import_t13 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -31.4459 | -1.19441 | 13 | 10 | Pose |
| Z49894143 | T21 native IFP available |
T21 selection_import_t21 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -25.5871 | -1.08382 | 15 | 7 | Pose |
| Z49894143 | T09 native IFP available |
T09 selection_import_t09 |
0.801 | 1.000 | 0.430 | native_similarity | final_rank_score | -27.2228 | -1.09624 | 16 | 4 | Pose |
| Z49894143 | T19 native IFP available |
T19 selection_import_t19 |
0.712 | 1.000 | 0.178 | native_similarity | final_rank_score | -32.0998 | -1.36544 | 17 | 5 | Pose |