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 | T04 | T08 | T11 | T14 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| Z275022626 | 0.880 | 0.808 | 6 | 0.82 | 0.83 | 0.88 | 0.74 | 0.78 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275022626 | T11 native IFP available |
T11 selection_import_t11 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -22.5838 | -1.08105 | 16 | 4 | Pose |
| Z275022626 | T08 native IFP available |
T08 selection_import_t08 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -30.6077 | -1.2582 | 15 | 8 | Pose |
| Z275022626 | T04 native IFP available |
T04 selection_import_t04 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -26.8464 | -1.1191 | 12 | 3 | Pose |
| Z275022626 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -18.7871 | -0.789116 | 12 | 5 | Pose |
| Z275022626 | T17 native IFP available |
T17 selection_import_t17 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -22.2042 | -0.854383 | 16 | 5 | Pose |
| Z275022626 | T14 native IFP available |
T14 selection_import_t14 |
0.741 | 1.000 | 0.260 | native_similarity | final_rank_score | -20.4389 | -0.855067 | 11 | 3 | Pose |