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 | T05 | T08 | T12 | T22 |
|---|---|---|---|---|---|---|---|---|
| OHD_TC1_88 | 0.946 | 0.846 | 5 | 0.77 | 0.85 | 0.83 | 0.95 | 0.83 |
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_88 | T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -28.6052 | -1.27524 | 15 | 11 | Pose |
| OHD_TC1_88 | T05 native IFP available |
T05 selection_import_t05 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -30.4188 | -1.46105 | 13 | 6 | Pose |
| OHD_TC1_88 | T08 native IFP available |
T08 selection_import_t08 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -27.7103 | -1.39622 | 13 | 6 | Pose |
| OHD_TC1_88 | T22 native IFP available |
T22 selection_import_t22 |
0.827 | 1.000 | 0.506 | native_similarity | final_rank_score | -27.3266 | -1.35434 | 19 | 8 | Pose |
| OHD_TC1_88 | T03 native IFP available |
T03 selection_import_t03 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -26.1454 | -1.20315 | 9 | 5 | Pose |