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 | T02 | T03 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_36 | 0.903 | 0.836 | 5 | 0.87 | 0.79 | 0.80 | 0.90 | 0.83 |
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_36 | T17 native IFP available |
T17 selection_import_t17 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -23.7922 | -0.600365 | 21 | 4 | Pose |
| OHD_TB2022_36 | T02 native IFP available |
T02 selection_import_t02 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -24.1189 | -0.641846 | 20 | 0 | Pose |
| OHD_TB2022_36 | T18 native IFP available |
T18 selection_import_t18 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -15.2226 | -0.507118 | 15 | 3 | Pose |
| OHD_TB2022_36 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -18.4579 | -0.563454 | 16 | 3 | Pose |
| OHD_TB2022_36 | T03 native IFP available |
T03 selection_import_t03 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -22.2353 | -0.680695 | 17 | 1 | Pose |