1 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 | T06 | T07 | T09 | T10 |
|---|---|---|---|---|---|---|---|
| OHD_DCM_34 | 0.868 | 0.816 | 4 | 0.82 | 0.80 | 0.77 | 0.87 |
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_DCM_34 | T10 native IFP available |
T10 selection_import_t10 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -26.2088 | -1.24314 | 15 | 7 | Pose |
| OHD_DCM_34 | T06 native IFP available |
T06 selection_import_t06 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -25.2099 | -1.08142 | 15 | 1 | Pose |
| OHD_DCM_34 | T07 native IFP available |
T07 selection_import_t07 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -34.1249 | -1.51476 | 15 | 3 | Pose |
| OHD_DCM_34 | T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -26.6973 | -1.28565 | 14 | 8 | Pose |