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 | T03 | T15 | T18 | T20 |
|---|---|---|---|---|---|---|---|
| OHD_TB2020_55 | 0.917 | 0.868 | 2 | 0.82 | 0.92 | ||
| OHD_TB2020_55 | 0.828 | 0.820 | 2 | 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_55 | T20 native IFP available |
T20 selection_import_t20 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -21.7982 | -0.608771 | 13 | 6 | Pose |
| OHD_TB2020_55 | T03 native IFP available |
T03 selection_import_t03 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -25.8626 | -0.804901 | 20 | 6 | Pose |
| OHD_TB2020_55 | T15 native IFP available |
T15 selection_import_t15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -22.6771 | -0.74476 | 17 | 6 | Pose |
| OHD_TB2020_55 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -16.1228 | -0.60285 | 14 | 7 | Pose |