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 | T07 | T08 | T09 | T13 | T19 |
|---|---|---|---|---|---|---|---|---|
| OHD_TC1_162 | 0.930 | 0.830 | 5 | 0.84 | 0.82 | 0.80 | 0.93 | 0.76 |
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_TC1_162 | T13 native IFP available |
T13 selection_import_t13 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -22.3234 | -1.05152 | 19 | 12 | Pose |
| OHD_TC1_162 | T07 native IFP available |
T07 selection_import_t07 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -30.3659 | -1.17939 | 20 | 7 | Pose |
| OHD_TC1_162 | T08 native IFP available |
T08 selection_import_t08 |
0.819 | 1.000 | 0.482 | native_similarity | final_rank_score | -31.2941 | -1.2265 | 18 | 6 | Pose |
| OHD_TC1_162 | T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.436 | native_similarity | final_rank_score | -25.0303 | -1.02358 | 18 | 6 | Pose |
| OHD_TC1_162 | T19 native IFP available |
T19 selection_import_t19 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -30.2153 | -1.24401 | 19 | 6 | Pose |