2 compounds in matrix
7 best compound-target hits listed
7 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 | T05 | T07 | T08 | T16 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_30 | 0.943 | 0.875 | 5 | 0.94 | 0.85 | 0.88 | 0.78 | 0.92 | ||
| OHD_TB2022_30 | 0.873 | 0.868 | 2 | 0.86 | 0.87 |
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_30 | T03 native IFP available |
T03 selection_import_t03 |
0.943 | 1.000 | 0.837 | native_similarity | final_rank_score | -24.1849 | -1.10988 | 20 | 14 | Pose |
| OHD_TB2022_30 | T21 native IFP available |
T21 selection_import_t21 |
0.924 | 1.000 | 0.783 | native_similarity | final_rank_score | -19.097 | -1.02877 | 18 | 16 | Pose |
| OHD_TB2022_30 | T07 native IFP available |
T07 selection_import_t07 |
0.879 | 1.000 | 0.653 | native_similarity | final_rank_score | -33.64 | -1.52646 | 19 | 14 | Pose |
| OHD_TB2022_30 | T08 native IFP available |
T08 selection_import_t08 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -26.7358 | -1.41965 | 21 | 16 | Pose |
| OHD_TB2022_30 | T05 native IFP available |
T05 selection_import_t05 |
0.863 | 1.000 | 0.610 | native_similarity | final_rank_score | -22.9881 | -1.0665 | 15 | 8 | Pose |
| OHD_TB2022_30 | T04 native IFP available |
T04 selection_import_t04 |
0.849 | 1.000 | 0.568 | native_similarity | final_rank_score | -24.0164 | -1.24651 | 10 | 5 | Pose |
| OHD_TB2022_30 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -20.4574 | -0.910738 | 14 | 10 | Pose |