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 | T03 | T07 | T17 | T22 |
|---|---|---|---|---|---|---|---|
| OHD_TB2021_35 | 0.931 | 0.854 | 4 | 0.85 | 0.81 | 0.82 | 0.93 |
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_35 | T22 native IFP available |
T22 selection_import_t22 |
0.931 | 1.000 | 0.803 | native_similarity | final_rank_score | -29.4294 | -1.6924 | 19 | 12 | Pose |
| OHD_TB2021_35 | T03 native IFP available |
T03 selection_import_t03 |
0.853 | 1.000 | 0.581 | native_similarity | final_rank_score | -25.6176 | -1.3784 | 16 | 12 | Pose |
| OHD_TB2021_35 | T17 native IFP available |
T17 selection_import_t17 |
0.818 | 1.000 | 0.480 | native_similarity | final_rank_score | -19.1811 | -1.18087 | 12 | 9 | Pose |
| OHD_TB2021_35 | T07 native IFP available |
T07 selection_import_t07 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -25.3992 | -1.55099 | 15 | 14 | Pose |