2 compounds in matrix
3 best compound-target hits listed
3 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 | T09 | T11 | T20 |
|---|---|---|---|---|---|---|
| OHD_TB2020_54 | 0.922 | 0.883 | 2 | 0.84 | 0.92 | |
| OHD_TB2020_54 | 0.729 | 0.729 | 1 | 0.73 |
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_54 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -17.5585 | -0.470706 | 12 | 6 | Pose |
| OHD_TB2020_54 | T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -15.2844 | -0.656835 | 22 | 5 | Pose |
| OHD_TB2020_54 | T09 native IFP available |
T09 selection_import_t09 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -22.5297 | -0.615856 | 16 | 4 | Pose |