4 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 | T02 | T03 | T13 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|
| OHD_TB2021_74 | 0.868 | 0.860 | 2 | 0.85 | 0.87 | |||
| OHD_TB2021_74 | 0.859 | 0.859 | 1 | 0.86 | ||||
| OHD_TB2021_74 | 0.816 | 0.816 | 1 | 0.82 | ||||
| OHD_TB2021_74 | 0.810 | 0.810 | 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_74 | T22 native IFP available |
T22 selection_import_t22 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -33.2119 | -0.791067 | 24 | 8 | Pose |
| OHD_TB2021_74 | T13 native IFP available |
T13 selection_import_t13 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -16.3193 | -0.618828 | 22 | 7 | Pose |
| OHD_TB2021_74 | T03 native IFP available |
T03 selection_import_t03 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -20.2797 | -0.642852 | 19 | 4 | Pose |
| OHD_TB2021_74 | T02 native IFP available |
T02 selection_import_t02 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -20.1161 | -0.553926 | 21 | 0 | Pose |
| OHD_TB2021_74 | T17 native IFP available |
T17 selection_import_t17 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -22.0689 | -0.487811 | 23 | 2 | Pose |