2 compounds in matrix
12 best compound-target hits listed
12 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 | T02 | T05 | T08 | T09 | T10 | T12 | T13 | T14 | T15 | T16 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_48 | 0.950 | 0.871 | 5 | 0.85 | 0.86 | 0.95 | 0.94 | 0.76 | |||||||
| OHD_MAC_48 | 0.885 | 0.840 | 7 | 0.87 | 0.82 | 0.88 | 0.83 | 0.80 | 0.84 | 0.84 |
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_48 | T10 native IFP available |
T10 selection_import_t10 |
0.950 | 1.000 | 0.858 | native_similarity | final_rank_score | -16.7158 | -0.713025 | 19 | 11 | Pose |
| OHD_MAC_48 | T12 native IFP available |
T12 selection_import_t12 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -24.7219 | -0.942997 | 19 | 12 | Pose |
| OHD_MAC_48 | T13 native IFP available |
T13 selection_import_t13 |
0.885 | 1.000 | 0.670 | native_similarity | final_rank_score | -28.0247 | -0.949318 | 23 | 14 | Pose |
| OHD_MAC_48 | T02 native IFP available |
T02 selection_import_t02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -19.3286 | -0.801565 | 18 | 5 | Pose |
| OHD_MAC_48 | T08 native IFP available |
T08 selection_import_t08 |
0.856 | 1.000 | 0.590 | native_similarity | final_rank_score | -25.0349 | -1.11311 | 17 | 9 | Pose |
| OHD_MAC_48 | T05 native IFP available |
T05 selection_import_t05 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -28.8797 | -1.04266 | 19 | 9 | Pose |
| OHD_MAC_48 | T21 native IFP available |
T21 selection_import_t21 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -15.222 | -0.741059 | 13 | 13 | Pose |
| OHD_MAC_48 | T18 native IFP available |
T18 selection_import_t18 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -16.1568 | -0.628624 | 18 | 7 | Pose |
| OHD_MAC_48 | T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -21.8871 | -0.776684 | 15 | 8 | Pose |
| OHD_MAC_48 | T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -20.8381 | -0.760459 | 17 | 6 | Pose |
| OHD_MAC_48 | T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -24.6559 | -0.756461 | 15 | 5 | Pose |
| OHD_MAC_48 | T14 native IFP available |
T14 selection_import_t14 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -17.4927 | -0.776838 | 14 | 11 | Pose |