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 | T08 | T10 | T12 | T19 |
|---|---|---|---|---|---|---|---|
| OHD_MAC_13 | 0.954 | 0.856 | 4 | 0.84 | 0.88 | 0.95 | 0.75 |
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_13 | T12 native IFP available |
T12 selection_import_t12 |
0.954 | 1.000 | 0.870 | native_similarity | final_rank_score | -20.8179 | -0.89519 | 16 | 11 | Pose |
| OHD_MAC_13 | T10 native IFP available |
T10 selection_import_t10 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -14.8254 | -0.805388 | 16 | 10 | Pose |
| OHD_MAC_13 | T08 native IFP available |
T08 selection_import_t08 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -30.952 | -1.03239 | 18 | 9 | Pose |
| OHD_MAC_13 | T19 native IFP available |
T19 selection_import_t19 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -20.505 | -1.0331 | 22 | 8 | Pose |