1 compounds in matrix
3 best compound-target hits listed
3 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 | T16 | T17 |
|---|---|---|---|---|---|---|
| OHD_TB2020_27 | 0.832 | 0.823 | 3 | 0.82 | 0.83 | 0.81 |
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_TB2020_27 | T16 native IFP available |
T16 selection_import_t16 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -21.6119 | -0.5059 | 17 | 6 | Pose |
| OHD_TB2020_27 | T03 native IFP available |
T03 selection_import_t03 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -16.7478 | -0.533989 | 19 | 3 | Pose |
| OHD_TB2020_27 | T17 native IFP available |
T17 selection_import_t17 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -19.6831 | -0.464314 | 22 | 3 | Pose |