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 | T07 | T11 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z29007297 | 0.897 | 0.849 | 5 | 0.85 | 0.89 | 0.85 | 0.77 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z29007297 | T22 native IFP available |
T22 selection_import_t22 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -34.3561 | -1.11879 | 23 | 12 | Pose |
| Z29007297 | T07 native IFP available |
T07 selection_import_t07 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -34.8877 | -1.17348 | 19 | 8 | Pose |
| Z29007297 | T03 native IFP available |
T03 selection_import_t03 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -30.9573 | -0.971588 | 16 | 7 | Pose |
| Z29007297 | T11 native IFP available |
T11 selection_import_t11 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -25.6873 | -0.862683 | 11 | 9 | Pose |
| Z29007297 | T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -23.122 | -0.673821 | 11 | 5 | Pose |