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 | T10 | T13 | T18 |
|---|---|---|---|---|---|---|
| OHD_MAC_59 | 0.920 | 0.873 | 3 | 0.92 | 0.87 | 0.82 |
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_MAC_59 | T10 native IFP available |
T10 selection_import_t10 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -15.9713 | -0.699043 | 16 | 12 | Pose |
| OHD_MAC_59 | T13 native IFP available |
T13 selection_import_t13 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -22.1136 | -0.871904 | 22 | 14 | Pose |
| OHD_MAC_59 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -9.4504 | -0.674828 | 16 | 6 | Pose |