2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19456089 | T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -17.7116 | -0.794718 | 17 | 12 | Pose |
| Z19456089 | T10 native IFP available |
T10 selection_import_t10 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -23.691 | -1.04598 | 17 | 8 | Pose |
| Z19456089 | T05 native IFP available |
T05 selection_import_t05 |
0.839 | 1.000 | 0.541 | native_similarity | final_rank_score | -28.5038 | -0.980047 | 14 | 7 | Pose |
| Z19456089 | T03 native IFP available |
T03 selection_import_t03 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -22.9614 | -0.942546 | 15 | 3 | Pose |
| Z19456089 | T17 native IFP available |
T17 selection_import_t17 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -21.6568 | -0.718628 | 16 | 2 | Pose |