2 compounds in matrix
8 best compound-target hits listed
8 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z16042352 | T11 native IFP available |
T11 selection_import_t11 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -28.3647 | -1.37062 | 14 | 6 | Pose |
| Z16042352 | T05 native IFP available |
T05 selection_import_t05 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -27.8518 | -1.25225 | 14 | 6 | Pose |
| Z16042352 | T08 native IFP available |
T08 selection_import_t08 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -31.4012 | -1.3976 | 13 | 3 | Pose |
| Z16042352 | T04 native IFP available |
T04 selection_import_t04 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -23.1628 | -1.08049 | 11 | 2 | Pose |
| Z16042352 | T20 native IFP available |
T20 selection_import_t20 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -18.4095 | -0.819619 | 7 | 6 | Pose |
| Z16042352 | T09 native IFP available |
T09 selection_import_t09 |
0.782 | 1.000 | 0.376 | native_similarity | final_rank_score | -24.4647 | -1.11827 | 16 | 5 | Pose |
| Z16042352 | T06 native IFP available |
T06 selection_import_t06 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -22.9104 | -1.07115 | 15 | 1 | Pose |
| Z16042352 | T18 native IFP available |
T18 selection_import_t18 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -18.0427 | -0.895232 | 14 | 7 | Pose |