2 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 | T01 | T03 | T17 | T18 |
|---|---|---|---|---|---|---|---|
| OHD_TB2021_63 | 0.864 | 0.831 | 3 | 0.84 | 0.86 | 0.78 | |
| OHD_TB2021_63 | 0.806 | 0.806 | 1 | 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_TB2021_63 | T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -23.8089 | -0.908225 | 17 | 10 | Pose |
| OHD_TB2021_63 | T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -18.7974 | -0.710959 | 23 | 6 | Pose |
| OHD_TB2021_63 | T18 native IFP available |
T18 selection_import_t18 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -18.3462 | -0.607988 | 21 | 5 | Pose |
| OHD_TB2021_63 | T17 native IFP available |
T17 selection_import_t17 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -17.2834 | -0.64742 | 21 | 7 | Pose |