1 compounds in matrix
8 best compound-target hits listed
8 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 | T03 | T06 | T07 | T08 | T09 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_41 | 0.948 | 0.906 | 8 | 0.85 | 0.91 | 0.95 | 0.93 | 0.88 | 0.93 | 0.93 | 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_41 | T06 native IFP available |
T06 selection_import_t06 |
0.948 | 1.000 | 0.852 | native_similarity | final_rank_score | -25.0548 | -0.992095 | 18 | 6 | Pose |
| OHD_TB2022_41 | T17 native IFP available |
T17 selection_import_t17 |
0.930 | 1.000 | 0.800 | native_similarity | final_rank_score | -21.8492 | -0.927428 | 14 | 5 | Pose |
| OHD_TB2022_41 | T09 native IFP available |
T09 selection_import_t09 |
0.930 | 1.000 | 0.800 | native_similarity | final_rank_score | -26.7452 | -1.10127 | 18 | 10 | Pose |
| OHD_TB2022_41 | T07 native IFP available |
T07 selection_import_t07 |
0.926 | 1.000 | 0.788 | native_similarity | final_rank_score | -39.9852 | -1.62761 | 18 | 9 | Pose |
| OHD_TB2022_41 | T03 native IFP available |
T03 selection_import_t03 |
0.913 | 1.000 | 0.751 | native_similarity | final_rank_score | -26.7069 | -1.14753 | 16 | 7 | Pose |
| OHD_TB2022_41 | T08 native IFP available |
T08 selection_import_t08 |
0.879 | 1.000 | 0.656 | native_similarity | final_rank_score | -37.9275 | -1.54266 | 17 | 8 | Pose |
| OHD_TB2022_41 | T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -20.0782 | -0.849646 | 12 | 6 | Pose |
| OHD_TB2022_41 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -26.1127 | -1.0791 | 21 | 8 | Pose |