2 compounds in matrix
4 best compound-target hits listed
4 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-42 | T01 native IFP available |
T01 selection_import_t01 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -26.6544 | -0.970102 | 18 | 4 | Pose |
| OHD_MV-42 | T15 native IFP available |
T15 selection_import_t15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -24.9474 | -0.90309 | 14 | 6 | Pose |
| OHD_MV-42 | T05 native IFP available |
T05 selection_import_t05 |
0.777 | 1.000 | 0.364 | native_similarity | final_rank_score | -27.9264 | -1.04034 | 11 | 8 | Pose |
| OHD_MV-42 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -26.4897 | -0.96435 | 14 | 8 | Pose |