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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49604831 | T22 native IFP available |
T22 selection_import_t22 |
0.902 | 1.000 | 0.721 | native_similarity | final_rank_score | -34.2741 | -1.2451 | 21 | 12 | Pose |
| Z49604831 | T08 native IFP available |
T08 selection_import_t08 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -32.5023 | -1.17436 | 15 | 7 | Pose |
| Z49604831 | T03 native IFP available |
T03 selection_import_t03 |
0.817 | 1.000 | 0.476 | native_similarity | final_rank_score | -32.4049 | -0.955179 | 14 | 4 | Pose |
| Z49604831 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -17.3226 | -0.708074 | 12 | 8 | Pose |