2 compounds in matrix
5 best compound-target hits listed
5 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56773052 | T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -21.8276 | -0.85316 | 16 | 3 | Pose |
| Z56773052 | T09 native IFP available |
T09 selection_import_t09 |
0.837 | 1.000 | 0.535 | native_similarity | final_rank_score | -16.18 | -0.912214 | 20 | 4 | Pose |
| Z56773052 | T03 native IFP available |
T03 selection_import_t03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -17.416 | -0.957989 | 14 | 4 | Pose |
| Z56773052 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -23.7852 | -0.924931 | 11 | 1 | Pose |
| Z56773052 | T14 native IFP available |
T14 selection_import_t14 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -21.2429 | -0.780922 | 11 | 6 | Pose |