1 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.
| Compound | Best | Mean | Targets | T03 | T06 | T11 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z71577027 | 0.939 | 0.873 | 5 | 0.82 | 0.79 | 0.92 | 0.94 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z71577027 | T21 native IFP available |
T21 selection_import_t21 |
0.939 | 1.000 | 0.825 | native_similarity | final_rank_score | -23.5758 | -1.03475 | 19 | 11 | Pose |
| Z71577027 | T11 native IFP available |
T11 selection_import_t11 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -22.4803 | -0.933543 | 15 | 6 | Pose |
| Z71577027 | T22 native IFP available |
T22 selection_import_t22 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -31.281 | -1.15692 | 17 | 12 | Pose |
| Z71577027 | T03 native IFP available |
T03 selection_import_t03 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -19.044 | -1.06417 | 15 | 3 | Pose |
| Z71577027 | T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -21.2025 | -0.916955 | 16 | 3 | Pose |