1 compounds in matrix
10 best compound-target hits listed
10 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 | T04 | T06 | T07 | T08 | T09 | T12 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_31 | 0.943 | 0.860 | 10 | 0.94 | 0.86 | 0.82 | 0.89 | 0.87 | 0.82 | 0.94 | 0.77 | 0.78 | 0.91 |
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_TB2022_31 | T03 native IFP available |
T03 selection_import_t03 |
0.943 | 1.000 | 0.837 | native_similarity | final_rank_score | -23.4084 | -1.03371 | 20 | 12 | Pose |
| OHD_TB2022_31 | T12 native IFP available |
T12 selection_import_t12 |
0.941 | 1.000 | 0.831 | native_similarity | final_rank_score | -21.0658 | -1.09364 | 19 | 16 | Pose |
| OHD_TB2022_31 | T21 native IFP available |
T21 selection_import_t21 |
0.907 | 1.000 | 0.735 | native_similarity | final_rank_score | -18.2179 | -0.8627 | 20 | 16 | Pose |
| OHD_TB2022_31 | T07 native IFP available |
T07 selection_import_t07 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -23.971 | -1.09421 | 20 | 13 | Pose |
| OHD_TB2022_31 | T08 native IFP available |
T08 selection_import_t08 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -26.1014 | -1.16039 | 20 | 16 | Pose |
| OHD_TB2022_31 | T04 native IFP available |
T04 selection_import_t04 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -27.7725 | -1.18906 | 11 | 6 | Pose |
| OHD_TB2022_31 | T09 native IFP available |
T09 selection_import_t09 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -21.4001 | -0.949567 | 21 | 16 | Pose |
| OHD_TB2022_31 | T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -24.8311 | -1.02312 | 20 | 9 | Pose |
| OHD_TB2022_31 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -19.6558 | -0.764431 | 12 | 15 | Pose |
| OHD_TB2022_31 | T17 native IFP available |
T17 selection_import_t17 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -13.8449 | -0.913904 | 20 | 12 | Pose |