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 | T13 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|
| Z55668625 | 0.890 | 0.825 | 4 | 0.86 | 0.72 | 0.84 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z55668625 | T22 native IFP available |
T22 selection_import_t22 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -31.2537 | -0.966543 | 20 | 11 | Pose |
| Z55668625 | T13 native IFP available |
T13 selection_import_t13 |
0.855 | 1.000 | 0.587 | native_similarity | final_rank_score | -23.3658 | -0.854819 | 20 | 9 | Pose |
| Z55668625 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -15.8538 | -0.581932 | 9 | 4 | Pose |
| Z55668625 | T19 native IFP available |
T19 selection_import_t19 |
0.715 | 1.000 | 0.186 | native_similarity | final_rank_score | -27.8254 | -0.959463 | 24 | 5 | Pose |