2 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.
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_MV-39 | T01 native IFP available |
T01 selection_import_t01 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -26.827 | -1.0008 | 18 | 5 | Pose |
| OHD_MV-39 | T15 native IFP available |
T15 selection_import_t15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -25.4671 | -0.917711 | 14 | 7 | Pose |
| OHD_MV-39 | T05 native IFP available |
T05 selection_import_t05 |
0.777 | 1.000 | 0.364 | native_similarity | final_rank_score | -27.7092 | -1.03361 | 11 | 8 | Pose |
| OHD_MV-39 | T09 native IFP available |
T09 selection_import_t09 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -24.9787 | -0.963446 | 19 | 7 | Pose |
| OHD_MV-39 | T16 native IFP available |
T16 selection_import_t16 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -22.1162 | -0.874535 | 13 | 5 | Pose |