3 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 | T03 | T11 | T13 | T14 | T20 |
|---|---|---|---|---|---|---|---|---|
| OHD_TB2023_5 | 0.856 | 0.799 | 3 | 0.86 | 0.78 | 0.76 | ||
| OHD_TB2023_5 | 0.793 | 0.793 | 1 | 0.79 | ||||
| OHD_TB2023_5 | 0.775 | 0.775 | 1 | 0.78 |
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_TB2023_5 | T11 native IFP available |
T11 selection_import_t11 |
0.856 | 1.000 | 0.587 | native_similarity | final_rank_score | -29.6579 | -0.790606 | 21 | 4 | Pose |
| OHD_TB2023_5 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -25.902 | -0.564867 | 11 | 6 | Pose |
| OHD_TB2023_5 | T13 native IFP available |
T13 selection_import_t13 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -33.2508 | -0.893707 | 23 | 6 | Pose |
| OHD_TB2023_5 | T03 native IFP available |
T03 selection_import_t03 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -24.0426 | -0.772214 | 17 | 4 | Pose |
| OHD_TB2023_5 | T14 native IFP available |
T14 selection_import_t14 |
0.759 | 1.000 | 0.312 | native_similarity | final_rank_score | -27.3866 | -0.647397 | 14 | 6 | Pose |