2 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 | T01 | T02 | T16 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_15 | 0.956 | 0.874 | 4 | 0.85 | 0.85 | 0.84 | 0.96 | ||
| OHD_MAC_15 | 0.801 | 0.790 | 2 | 0.78 | 0.80 |
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_15 | T20 native IFP available |
T20 selection_import_t20 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -13.2891 | -0.555888 | 8 | 5 | Pose |
| OHD_MAC_15 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -24.0119 | -0.878702 | 19 | 6 | Pose |
| OHD_MAC_15 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -24.7096 | -0.908199 | 19 | 5 | Pose |
| OHD_MAC_15 | T16 native IFP available |
T16 selection_import_t16 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -20.7596 | -0.684285 | 16 | 7 | Pose |
| OHD_MAC_15 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -15.6983 | -0.646244 | 17 | 5 | Pose |
| OHD_MAC_15 | T17 native IFP available |
T17 selection_import_t17 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -18.9221 | -0.724022 | 22 | 8 | Pose |