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 | T06 | T10 | T11 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|
| Z71526968 | 0.912 | 0.851 | 5 | 0.81 | 0.89 | 0.91 | 0.74 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z71526968 | T21 native IFP available |
T21 selection_import_t21 |
0.912 | 1.000 | 0.748 | native_similarity | final_rank_score | -24.1726 | -0.875143 | 18 | 13 | Pose |
| Z71526968 | T11 native IFP available |
T11 selection_import_t11 |
0.907 | 1.000 | 0.735 | native_similarity | final_rank_score | -19.4622 | -0.804406 | 17 | 6 | Pose |
| Z71526968 | T10 native IFP available |
T10 selection_import_t10 |
0.887 | 1.000 | 0.676 | native_similarity | final_rank_score | -24.6563 | -0.79159 | 15 | 10 | Pose |
| Z71526968 | T06 native IFP available |
T06 selection_import_t06 |
0.809 | 1.000 | 0.455 | native_similarity | final_rank_score | -22.6166 | -0.8242 | 15 | 2 | Pose |
| Z71526968 | T18 native IFP available |
T18 selection_import_t18 |
0.740 | 1.000 | 0.258 | native_similarity | final_rank_score | -18.7902 | -0.7074 | 13 | 9 | Pose |