1 compounds in matrix
5 best compound-target hits listed
5 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 | T01 | T02 | T08 | T12 | T13 |
|---|---|---|---|---|---|---|---|---|
| OHD_MAC_20 | 0.922 | 0.855 | 5 | 0.85 | 0.83 | 0.81 | 0.92 | 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_20 | T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -20.6034 | -0.756558 | 20 | 16 | Pose |
| OHD_MAC_20 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -21.1112 | -0.741671 | 18 | 6 | Pose |
| OHD_MAC_20 | T13 native IFP available |
T13 selection_import_t13 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -12.953 | -0.79185 | 24 | 13 | Pose |
| OHD_MAC_20 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -22.5223 | -0.755206 | 18 | 6 | Pose |
| OHD_MAC_20 | T08 native IFP available |
T08 selection_import_t08 |
0.814 | 1.000 | 0.470 | native_similarity | final_rank_score | -24.7049 | -0.922124 | 17 | 10 | Pose |