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 | T02 | T15 |
|---|---|---|---|---|---|---|
| OHD_TB2021_103 | 0.786 | 0.773 | 3 | 0.76 | 0.77 | 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_TB2021_103 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -15.9779 | -0.711211 | 16 | 5 | Pose |
| OHD_TB2021_103 | T02 native IFP available |
T02 selection_import_t02 |
0.771 | 1.000 | 0.346 | native_similarity | final_rank_score | -25.1363 | -0.7715 | 16 | 5 | Pose |
| OHD_TB2021_103 | T01 native IFP available |
T01 selection_import_t01 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -28.3186 | -0.822027 | 15 | 4 | Pose |