1 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.
| Compound | Best | Mean | Targets | T03 | T12 | T19 | T22 |
|---|---|---|---|---|---|---|---|
| Z28654532 | 0.887 | 0.809 | 4 | 0.79 | 0.89 | 0.71 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z28654532 | T12 native IFP available |
T12 selection_import_t12 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -29.8958 | -0.881178 | 16 | 13 | Pose |
| Z28654532 | T22 native IFP available |
T22 selection_import_t22 |
0.848 | 1.000 | 0.566 | native_similarity | final_rank_score | -43.7544 | -0.983458 | 23 | 8 | Pose |
| Z28654532 | T03 native IFP available |
T03 selection_import_t03 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -27.8686 | -0.895269 | 15 | 4 | Pose |
| Z28654532 | T19 native IFP available |
T19 selection_import_t19 |
0.708 | 1.000 | 0.167 | native_similarity | final_rank_score | -32.8775 | -1.05881 | 22 | 4 | Pose |