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 | T01 | T09 | T12 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z19316134 | 0.873 | 0.824 | 5 | 0.79 | 0.85 | 0.87 | 0.73 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19316134 | T12 native IFP available |
T12 selection_import_t12 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -28.1543 | -0.869805 | 16 | 7 | Pose |
| Z19316134 | T22 native IFP available |
T22 selection_import_t22 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -27.5315 | -1.04293 | 22 | 10 | Pose |
| Z19316134 | T09 native IFP available |
T09 selection_import_t09 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -31.9657 | -1.00847 | 20 | 3 | Pose |
| Z19316134 | T01 native IFP available |
T01 selection_import_t01 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -23.9678 | -0.873227 | 15 | 3 | Pose |
| Z19316134 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.232 | native_similarity | final_rank_score | -35.258 | -1.13358 | 22 | 7 | Pose |