1 compounds in matrix
3 best compound-target hits listed
3 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 | T03 | T05 | T19 |
|---|---|---|---|---|---|---|
| OHD_TC1_160 | 0.880 | 0.824 | 3 | 0.86 | 0.88 | 0.73 |
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_160 | T05 native IFP available |
T05 selection_import_t05 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -27.4485 | -0.824792 | 19 | 4 | Pose |
| OHD_TC1_160 | T03 native IFP available |
T03 selection_import_t03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -30.1027 | -0.874464 | 17 | 4 | Pose |
| OHD_TC1_160 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -35.0247 | -0.96751 | 23 | 6 | Pose |