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-36 | T01 native IFP available |
T01 selection_import_t01 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -25.8629 | -1.00959 | 18 | 4 | Pose |
| OHD_MV-36 | T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -24.88 | -1.09339 | 17 | 11 | Pose |
| OHD_MV-36 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -26.1514 | -0.962249 | 13 | 6 | Pose |
| OHD_MV-36 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -27.6027 | -1.0106 | 14 | 7 | Pose |
| OHD_MV-36 | T17 native IFP available |
T17 selection_import_t17 |
0.738 | 1.000 | 0.250 | native_similarity | final_rank_score | -22.1982 | -0.865939 | 18 | 7 | Pose |