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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z54322503 | T11 native IFP available |
T11 selection_import_t11 |
0.872 | 1.000 | 0.636 | native_similarity | final_rank_score | -17.6049 | -0.682717 | 13 | 5 | Pose |
| Z54322503 | T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -27.4335 | -0.761962 | 18 | 4 | Pose |
| Z54322503 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -21.4545 | -0.585945 | 13 | 5 | Pose |
| Z54322503 | T14 native IFP available |
T14 selection_import_t14 |
0.768 | 1.000 | 0.339 | native_similarity | final_rank_score | -19.4069 | -0.656142 | 20 | 3 | Pose |
| Z54322503 | T16 native IFP available |
T16 selection_import_t16 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -25.3968 | -0.662262 | 15 | 6 | Pose |