2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27619347 | T12 native IFP available |
T12 selection_import_t12 |
0.939 | 1.000 | 0.827 | native_similarity | final_rank_score | -31.7129 | -1.00085 | 19 | 14 | Pose |
| Z27619347 | T11 native IFP available |
T11 selection_import_t11 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -26.4779 | -0.771468 | 20 | 4 | Pose |
| Z27619347 | T17 native IFP available |
T17 selection_import_t17 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -22.6117 | -0.661079 | 19 | 6 | Pose |
| Z27619347 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -23.1086 | -0.690967 | 16 | 2 | Pose |