1 compounds in matrix
6 best compound-target hits listed
6 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 | T09 | T12 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_60 | 0.910 | 0.841 | 6 | 0.84 | 0.85 | 0.80 | 0.91 | 0.77 | 0.87 |
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_60 | T12 native IFP available |
T12 selection_import_t12 |
0.910 | 1.000 | 0.744 | native_similarity | final_rank_score | -22.0875 | -0.891439 | 16 | 9 | Pose |
| OHD_MAC_60 | T21 native IFP available |
T21 selection_import_t21 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -18.9584 | -0.798435 | 19 | 8 | Pose |
| OHD_MAC_60 | T08 native IFP available |
T08 selection_import_t08 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -25.7285 | -0.972896 | 16 | 8 | Pose |
| OHD_MAC_60 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -20.288 | -0.856986 | 17 | 10 | Pose |
| OHD_MAC_60 | T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.9802 | -0.935919 | 15 | 6 | Pose |
| OHD_MAC_60 | T17 native IFP available |
T17 selection_import_t17 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -20.287 | -0.735467 | 20 | 10 | Pose |