1 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 | T05 | T07 | T14 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|
| OHD_TC1_150 | 0.857 | 0.797 | 5 | 0.86 | 0.79 | 0.78 | 0.81 | 0.76 |
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_TC1_150 | T05 native IFP available |
T05 selection_import_t05 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -27.9146 | -1.07917 | 14 | 11 | Pose |
| OHD_TC1_150 | T17 native IFP available |
T17 selection_import_t17 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -25.8518 | -0.867539 | 18 | 6 | Pose |
| OHD_TC1_150 | T07 native IFP available |
T07 selection_import_t07 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -27.9116 | -1.21001 | 16 | 5 | Pose |
| OHD_TC1_150 | T14 native IFP available |
T14 selection_import_t14 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -24.3621 | -1.07499 | 11 | 7 | Pose |
| OHD_TC1_150 | T19 native IFP available |
T19 selection_import_t19 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -29.5956 | -1.25072 | 19 | 6 | Pose |