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 | T02 | T03 | T09 | T15 |
|---|---|---|---|---|---|---|---|
| OHD_TB2022_38 | 0.858 | 0.822 | 4 | 0.86 | 0.78 | 0.85 | 0.80 |
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_38 | T02 native IFP available |
T02 selection_import_t02 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -25.2286 | -0.621376 | 17 | 2 | Pose |
| OHD_TB2022_38 | T09 native IFP available |
T09 selection_import_t09 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -22.8389 | -0.632778 | 20 | 1 | Pose |
| OHD_TB2022_38 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -19.9326 | -0.568681 | 17 | 3 | Pose |
| OHD_TB2022_38 | T03 native IFP available |
T03 selection_import_t03 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -24.2685 | -0.619025 | 17 | 2 | Pose |