2 compounds in matrix
4 best compound-target hits listed
4 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 | T04 | T06 | T16 |
|---|---|---|---|---|---|---|---|
| Z112483722 | 0.836 | 0.796 | 3 | 0.82 | 0.84 | 0.73 | |
| Z112483722 | 0.800 | 0.800 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z112483722 | T06 native IFP available |
T06 selection_import_t06 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -19.3855 | -0.885994 | 18 | 2 | Pose |
| Z112483722 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -26.4115 | -1.04695 | 17 | 5 | Pose |
| Z112483722 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -21.8354 | -0.947407 | 10 | 2 | Pose |
| Z112483722 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -19.8165 | -0.981155 | 13 | 7 | Pose |