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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31703705 | T11 native IFP available |
T11 selection_import_t11 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -20.4809 | -0.817021 | 14 | 4 | Pose |
| Z31703705 | T20 native IFP available |
T20 selection_import_t20 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -19.8697 | -0.645119 | 11 | 3 | Pose |
| Z31703705 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -21.1703 | -0.849597 | 18 | 3 | Pose |
| Z31703705 | T16 native IFP available |
T16 selection_import_t16 |
0.718 | 1.000 | 0.194 | native_similarity | final_rank_score | -24.7691 | -0.820888 | 9 | 5 | Pose |