1 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 | T01 | T03 | T17 |
|---|---|---|---|---|---|---|
| OHD_TB2020_29 | 0.857 | 0.828 | 3 | 0.84 | 0.86 | 0.79 |
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_29 | T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -22.9259 | -0.524383 | 18 | 5 | Pose |
| OHD_TB2020_29 | T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -24.5294 | -0.521754 | 20 | 3 | Pose |
| OHD_TB2020_29 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -8.29736 | -0.438163 | 27 | 7 | Pose |