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 | T05 | T20 | T22 |
|---|---|---|---|---|---|---|
| OHD_TC1_221 | 0.886 | 0.866 | 3 | 0.87 | 0.84 | 0.89 |
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_TC1_221 | T22 native IFP available |
T22 selection_import_t22 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -29.2406 | -0.958267 | 21 | 7 | Pose |
| OHD_TC1_221 | T05 native IFP available |
T05 selection_import_t05 |
0.869 | 1.000 | 0.626 | native_similarity | final_rank_score | -27.2909 | -0.816212 | 18 | 7 | Pose |
| OHD_TC1_221 | T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -18.7755 | -0.63003 | 13 | 5 | Pose |