3 compounds in matrix
8 best compound-target hits listed
8 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56850314 | T11 native IFP available |
T11 selection_import_t11 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -22.7542 | -0.980685 | 13 | 8 | Pose |
| Z56850314 | T21 native IFP available |
T21 selection_import_t21 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -21.261 | -1.02585 | 14 | 9 | Pose |
| Z56850314 | T07 native IFP available |
T07 selection_import_t07 |
0.823 | 1.000 | 0.496 | native_similarity | final_rank_score | -29.0195 | -1.21856 | 17 | 2 | Pose |
| Z56850314 | T20 native IFP available |
T20 selection_import_t20 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -17.1373 | -0.816055 | 7 | 8 | Pose |
| Z56850314 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -21.9465 | -0.953171 | 15 | 5 | Pose |
| Z56850314 | T13 native IFP available |
T13 selection_import_t13 |
0.776 | 1.000 | 0.361 | native_similarity | final_rank_score | -28.5833 | -1.16498 | 21 | 8 | Pose |
| Z56850314 | T14 native IFP available |
T14 selection_import_t14 |
0.764 | 1.000 | 0.325 | native_similarity | final_rank_score | -21.3662 | -0.890594 | 9 | 6 | Pose |
| Z56850314 | T19 native IFP available |
T19 selection_import_t19 |
0.702 | 1.000 | 0.150 | native_similarity | final_rank_score | -35.455 | -1.41116 | 19 | 9 | Pose |