1 compounds in matrix
9 best compound-target hits listed
9 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 | T01 | T02 | T06 | T07 | T08 | T09 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2022_43 | 0.939 | 0.859 | 9 | 0.84 | 0.84 | 0.94 | 0.90 | 0.91 | 0.91 | 0.77 | 0.77 | 0.85 |
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_43 | T06 native IFP available |
T06 selection_import_t06 |
0.939 | 1.000 | 0.825 | native_similarity | final_rank_score | -29.7007 | -1.32294 | 18 | 5 | Pose |
| OHD_TB2022_43 | T09 native IFP available |
T09 selection_import_t09 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -26.5823 | -1.23742 | 18 | 11 | Pose |
| OHD_TB2022_43 | T08 native IFP available |
T08 selection_import_t08 |
0.906 | 1.000 | 0.733 | native_similarity | final_rank_score | -35.606 | -1.63666 | 15 | 8 | Pose |
| OHD_TB2022_43 | T07 native IFP available |
T07 selection_import_t07 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -37.1541 | -1.67254 | 19 | 6 | Pose |
| OHD_TB2022_43 | T20 native IFP available |
T20 selection_import_t20 |
0.848 | 1.000 | 0.564 | native_similarity | final_rank_score | -20.6672 | -0.971398 | 10 | 8 | Pose |
| OHD_TB2022_43 | T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -29.0126 | -1.2811 | 20 | 10 | Pose |
| OHD_TB2022_43 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -25.3276 | -1.15813 | 20 | 10 | Pose |
| OHD_TB2022_43 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -25.5879 | -1.10726 | 15 | 5 | Pose |
| OHD_TB2022_43 | T16 native IFP available |
T16 selection_import_t16 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -23.2386 | -1.03998 | 12 | 7 | Pose |