4 compounds in matrix
5 best compound-target hits listed
5 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 | T06 | T10 | T14 | T15 | T21 |
|---|---|---|---|---|---|---|---|---|
| OHD_TbNat_137 | 0.938 | 0.938 | 1 | 0.94 | ||||
| OHD_TbNat_137 | 0.904 | 0.904 | 1 | 0.90 | ||||
| OHD_TbNat_137 | 0.823 | 0.802 | 2 | 0.82 | 0.78 | |||
| OHD_TbNat_137 | 0.789 | 0.789 | 1 | 0.79 |
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_137 | T21 native IFP available |
T21 selection_import_t21 |
0.938 | 1.000 | 0.824 | native_similarity | final_rank_score | -15.3123 | -0.961277 | 16 | 13 | Pose |
| OHD_TbNat_137 | T10 native IFP available |
T10 selection_import_t10 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -15.8287 | -0.975813 | 16 | 10 | Pose |
| OHD_TbNat_137 | T06 native IFP available |
T06 selection_import_t06 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -16.6395 | -0.989082 | 19 | 2 | Pose |
| OHD_TbNat_137 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -10.0126 | -0.880747 | 15 | 8 | Pose |
| OHD_TbNat_137 | T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -20.9166 | -0.911393 | 15 | 5 | Pose |