1 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 | T06 | T07 | T08 | T21 |
|---|---|---|---|---|---|---|---|---|
| OHD_TB2021_36 | 0.922 | 0.869 | 5 | 0.89 | 0.84 | 0.86 | 0.84 | 0.92 |
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_36 | T21 native IFP available |
T21 selection_import_t21 |
0.922 | 1.000 | 0.776 | native_similarity | final_rank_score | -16.0535 | -1.04968 | 17 | 16 | Pose |
| OHD_TB2021_36 | T03 native IFP available |
T03 selection_import_t03 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -24.3069 | -1.28844 | 18 | 11 | Pose |
| OHD_TB2021_36 | T07 native IFP available |
T07 selection_import_t07 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -32.7747 | -1.49478 | 17 | 11 | Pose |
| OHD_TB2021_36 | T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -20.4374 | -1.02657 | 17 | 5 | Pose |
| OHD_TB2021_36 | T08 native IFP available |
T08 selection_import_t08 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -33.555 | -1.47841 | 17 | 16 | Pose |