1 compounds in matrix
6 best compound-target hits listed
6 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 | T10 | T14 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_57 | 0.903 | 0.828 | 6 | 0.84 | 0.83 | 0.90 | 0.80 | 0.77 | 0.82 |
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_MAC_57 | T10 native IFP available |
T10 selection_import_t10 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -20.8037 | -0.747743 | 20 | 8 | Pose |
| OHD_MAC_57 | T03 native IFP available |
T03 selection_import_t03 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -16.3223 | -0.822861 | 15 | 8 | Pose |
| OHD_MAC_57 | T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.527 | native_similarity | final_rank_score | -27.0558 | -0.85615 | 18 | 9 | Pose |
| OHD_MAC_57 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -18.717 | -0.696111 | 16 | 5 | Pose |
| OHD_MAC_57 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -20.5018 | -0.687364 | 20 | 7 | Pose |
| OHD_MAC_57 | T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -21.4174 | -0.676669 | 19 | 5 | Pose |