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 | T05 | T17 | T18 | T19 |
|---|---|---|---|---|---|---|---|
| OHD_TB2022_28 | 0.893 | 0.822 | 4 | 0.89 | 0.80 | 0.80 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_28 | T05 native IFP available |
T05 selection_import_t05 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -18.4291 | -0.700223 | 22 | 13 | Pose |
| OHD_TB2022_28 | T17 native IFP available |
T17 selection_import_t17 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -22.4135 | -0.568842 | 19 | 6 | Pose |
| OHD_TB2022_28 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -17.6581 | -0.532983 | 17 | 6 | Pose |
| OHD_TB2022_28 | T19 native IFP available |
T19 selection_import_t19 |
0.791 | 1.000 | 0.404 | native_similarity | final_rank_score | -30.711 | -0.830286 | 15 | 12 | Pose |