2 compounds in matrix
9 best compound-target hits listed
9 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z14345629 | T10 native IFP available |
T10 selection_import_t10 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -24.8712 | -0.829199 | 16 | 15 | Pose |
| Z14345629 | T17 native IFP available |
T17 selection_import_t17 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -25.494 | -0.710741 | 17 | 3 | Pose |
| Z14345629 | T21 native IFP available |
T21 selection_import_t21 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -27.3115 | -0.777835 | 16 | 12 | Pose |
| Z14345629 | T11 native IFP available |
T11 selection_import_t11 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -25.557 | -0.815542 | 18 | 3 | Pose |
| Z14345629 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -31.9846 | -0.943697 | 17 | 4 | Pose |
| Z14345629 | T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -22.7741 | -0.683825 | 13 | 4 | Pose |
| Z14345629 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -26.7808 | -0.784806 | 18 | 1 | Pose |
| Z14345629 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -20.8829 | -0.625237 | 12 | 5 | Pose |
| Z14345629 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.213 | native_similarity | final_rank_score | -31.7798 | -0.974529 | 20 | 9 | Pose |