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 | T02 | T09 | T10 | T11 | T13 | T16 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_27 | 0.912 | 0.856 | 6 | 0.85 | 0.78 | 0.91 | 0.90 | 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_27 | T10 native IFP available |
T10 selection_import_t10 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -18.7235 | -0.817688 | 14 | 12 | Pose |
| OHD_MAC_27 | T11 native IFP available |
T11 selection_import_t11 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -23.483 | -0.768612 | 12 | 7 | Pose |
| OHD_MAC_27 | T13 native IFP available |
T13 selection_import_t13 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -23.2069 | -1.00846 | 22 | 11 | Pose |
| OHD_MAC_27 | T02 native IFP available |
T02 selection_import_t02 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -22.4877 | -0.822642 | 20 | 6 | Pose |
| OHD_MAC_27 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -21.3914 | -0.778811 | 16 | 2 | Pose |
| OHD_MAC_27 | T09 native IFP available |
T09 selection_import_t09 |
0.782 | 1.000 | 0.376 | native_similarity | final_rank_score | -19.3017 | -0.885789 | 16 | 6 | Pose |