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 | T14 | T16 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z44089721 | 0.910 | 0.817 | 5 | 0.83 | 0.83 | 0.72 | 0.91 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44089721 | T21 native IFP available |
T21 selection_import_t21 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -22.2418 | -1.09613 | 15 | 7 | Pose |
| Z44089721 | T07 native IFP available |
T07 selection_import_t07 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -29.4358 | -1.42209 | 12 | 5 | Pose |
| Z44089721 | T14 native IFP available |
T14 selection_import_t14 |
0.828 | 1.000 | 0.509 | native_similarity | final_rank_score | -24.9977 | -1.23321 | 13 | 5 | Pose |
| Z44089721 | T22 native IFP available |
T22 selection_import_t22 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -29.3758 | -1.44763 | 19 | 8 | Pose |
| Z44089721 | T16 native IFP available |
T16 selection_import_t16 |
0.718 | 1.000 | 0.194 | native_similarity | final_rank_score | -21.4915 | -1.08626 | 9 | 4 | Pose |