2 compounds in matrix
2 best compound-target hits listed
2 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 | T13 | T17 |
|---|---|---|---|---|---|
| OHD_TB2021_23 | 0.907 | 0.907 | 1 | 0.91 | |
| OHD_TB2021_23 | 0.786 | 0.786 | 1 | 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_TB2021_23 | T13 native IFP available |
T13 selection_import_t13 |
0.907 | 1.000 | 0.736 | native_similarity | final_rank_score | -20.8293 | -0.903994 | 21 | 8 | Pose |
| OHD_TB2021_23 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -21.5462 | -0.740279 | 19 | 12 | Pose |