1 compounds in matrix
3 best compound-target hits listed
3 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 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|
| Z241739672 | 0.862 | 0.826 | 3 | 0.79 | 0.82 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z241739672 | T22 native IFP available |
T22 selection_import_t22 |
0.862 | 1.000 | 0.606 | native_similarity | final_rank_score | -32.6293 | -1.29749 | 24 | 4 | Pose |
| Z241739672 | T20 native IFP available |
T20 selection_import_t20 |
0.822 | 1.000 | 0.492 | native_similarity | final_rank_score | -18.662 | -0.761204 | 7 | 4 | Pose |
| Z241739672 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.2647 | -0.826234 | 14 | 3 | Pose |