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-44 | T01 native IFP available |
T01 selection_import_t01 |
0.882 | 1.000 | 0.664 | native_similarity | final_rank_score | -23.6917 | -1.00151 | 18 | 8 | Pose |
| OHD_MV-44 | T02 native IFP available |
T02 selection_import_t02 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -24.4369 | -0.953417 | 18 | 7 | Pose |
| OHD_MV-44 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -21.8695 | -0.800092 | 14 | 5 | Pose |
| OHD_MV-44 | T09 native IFP available |
T09 selection_import_t09 |
0.740 | 1.000 | 0.257 | native_similarity | final_rank_score | -25.7831 | -0.946657 | 16 | 7 | Pose |