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 | T05 | T08 | T12 | T21 |
|---|---|---|---|---|---|---|---|
| OHD_MAC_11 | 0.901 | 0.866 | 4 | 0.83 | 0.84 | 0.90 | 0.90 |
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_11 | T21 native IFP available |
T21 selection_import_t21 |
0.901 | 1.000 | 0.718 | native_similarity | final_rank_score | -22.2963 | -0.858212 | 17 | 11 | Pose |
| OHD_MAC_11 | T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -24.8695 | -0.905506 | 16 | 13 | Pose |
| OHD_MAC_11 | T08 native IFP available |
T08 selection_import_t08 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -30.5096 | -1.11124 | 17 | 11 | Pose |
| OHD_MAC_11 | T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.501 | native_similarity | final_rank_score | -22.507 | -1.01876 | 16 | 11 | Pose |