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 | T16 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|
| TC458 | 0.899 | 0.828 | 4 | 0.81 | 0.81 | 0.79 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC458 | T21 native IFP available |
T21 selection_import_t21 |
0.899 | 1.000 | 0.711 | native_similarity | final_rank_score | -28.8948 | -0.882993 | 19 | 8 | Pose |
| TC458 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -21.8315 | -0.70461 | 17 | 4 | Pose |
| TC458 | T17 native IFP available |
T17 selection_import_t17 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -25.1493 | -0.791258 | 18 | 8 | Pose |
| TC458 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.0471 | -0.676288 | 14 | 4 | Pose |