4 compounds in matrix
4 best compound-target hits listed
4 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 | T14 | T17 | T20 |
|---|---|---|---|---|---|---|---|
| OHD_TbNat_97 | 0.916 | 0.916 | 1 | 0.92 | |||
| OHD_TbNat_97 | 0.872 | 0.872 | 1 | 0.87 | |||
| OHD_TbNat_97 | 0.800 | 0.800 | 1 | 0.80 | |||
| OHD_TbNat_97 | 0.774 | 0.774 | 1 | 0.77 |
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_97 | T17 native IFP available |
T17 selection_import_t17 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -15.2178 | -0.559732 | 17 | 8 | Pose |
| OHD_TbNat_97 | T01 native IFP available |
T01 selection_import_t01 |
0.872 | 1.000 | 0.635 | native_similarity | final_rank_score | -17.3944 | -0.568955 | 21 | 5 | Pose |
| OHD_TbNat_97 | T14 native IFP available |
T14 selection_import_t14 |
0.800 | 1.000 | 0.427 | native_similarity | final_rank_score | -16.9538 | -0.543623 | 11 | 10 | Pose |
| OHD_TbNat_97 | T20 native IFP available |
T20 selection_import_t20 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -21.3815 | -0.414504 | 9 | 9 | Pose |