1 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 | T01 | T03 | T07 | T18 |
|---|---|---|---|---|---|---|---|
| Z241910386 | 0.862 | 0.836 | 4 | 0.85 | 0.86 | 0.83 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z241910386 | T03 native IFP available |
T03 selection_import_t03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -23.3213 | -0.808157 | 17 | 1 | Pose |
| Z241910386 | T01 native IFP available |
T01 selection_import_t01 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -22.201 | -0.789797 | 18 | 4 | Pose |
| Z241910386 | T07 native IFP available |
T07 selection_import_t07 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -23.4927 | -0.900929 | 16 | 1 | Pose |
| Z241910386 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -19.3695 | -0.638654 | 15 | 5 | Pose |