1 compounds in matrix
6 best compound-target hits listed
6 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 | T05 | T06 | T07 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z56775484 | 0.864 | 0.809 | 6 | 0.86 | 0.79 | 0.85 | 0.73 | 0.83 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56775484 | T05 native IFP available |
T05 selection_import_t05 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -22.3493 | -1.02194 | 15 | 5 | Pose |
| Z56775484 | T07 native IFP available |
T07 selection_import_t07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -28.2197 | -1.15786 | 18 | 6 | Pose |
| Z56775484 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -19.9077 | -0.70149 | 10 | 3 | Pose |
| Z56775484 | T06 native IFP available |
T06 selection_import_t06 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -20.8535 | -0.818032 | 15 | 2 | Pose |
| Z56775484 | T22 native IFP available |
T22 selection_import_t22 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -32.4295 | -1.2047 | 16 | 10 | Pose |
| Z56775484 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.236 | native_similarity | final_rank_score | -26.4459 | -1.16706 | 20 | 8 | Pose |