2 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 | T02 | T08 | T13 |
|---|---|---|---|---|---|---|
| OHD_MAC_70 | 0.878 | 0.878 | 1 | 0.88 | ||
| OHD_MAC_70 | 0.855 | 0.848 | 2 | 0.84 | 0.85 |
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_70 | T13 native IFP available |
T13 selection_import_t13 |
0.878 | 1.000 | 0.653 | native_similarity | final_rank_score | -26.4139 | -0.774096 | 25 | 16 | Pose |
| OHD_MAC_70 | T08 native IFP available |
T08 selection_import_t08 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -28.7673 | -0.889645 | 20 | 10 | Pose |
| OHD_MAC_70 | T02 native IFP available |
T02 selection_import_t02 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -24.4112 | -0.83824 | 18 | 7 | Pose |