1 compounds in matrix
6 best compound-target hits listed
6 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 | T05 | T06 | T07 | T14 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_TbNat_18 | 0.930 | 0.843 | 6 | 0.85 | 0.90 | 0.86 | 0.81 | 0.71 | 0.93 |
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_TbNat_18 | T21 native IFP available |
T21 selection_import_t21 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -25.6337 | -1.33156 | 16 | 11 | Pose |
| OHD_TbNat_18 | T06 native IFP available |
T06 selection_import_t06 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -22.0621 | -1.21538 | 16 | 6 | Pose |
| OHD_TbNat_18 | T07 native IFP available |
T07 selection_import_t07 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -30.9434 | -1.5364 | 15 | 7 | Pose |
| OHD_TbNat_18 | T05 native IFP available |
T05 selection_import_t05 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -28.5775 | -1.45638 | 13 | 8 | Pose |
| OHD_TbNat_18 | T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -24.0434 | -1.22511 | 12 | 7 | Pose |
| OHD_TbNat_18 | T17 native IFP available |
T17 selection_import_t17 |
0.712 | 1.000 | 0.176 | native_similarity | final_rank_score | -20.6307 | -1.13353 | 13 | 8 | Pose |