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 | T04 | T05 | T06 | T07 | T11 |
|---|---|---|---|---|---|---|---|---|
| Z16042309 | 0.864 | 0.830 | 5 | 0.80 | 0.86 | 0.79 | 0.84 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16042309 | T05 native IFP available |
T05 selection_import_t05 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -27.6069 | -1.19225 | 15 | 6 | Pose |
| Z16042309 | T11 native IFP available |
T11 selection_import_t11 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -25.1263 | -1.18388 | 14 | 5 | Pose |
| Z16042309 | T07 native IFP available |
T07 selection_import_t07 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -30.9004 | -1.31204 | 16 | 3 | Pose |
| Z16042309 | T04 native IFP available |
T04 selection_import_t04 |
0.805 | 1.000 | 0.442 | native_similarity | final_rank_score | -26.7718 | -1.17752 | 12 | 0 | Pose |
| Z16042309 | T06 native IFP available |
T06 selection_import_t06 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -24.6798 | -1.05881 | 17 | 1 | Pose |