2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z24132888 | T06 native IFP available |
T06 selection_import_t06 |
0.935 | 1.000 | 0.813 | native_similarity | final_rank_score | -17.5793 | -0.849606 | 22 | 8 | Pose |
| Z24132888 | T10 native IFP available |
T10 selection_import_t10 |
0.921 | 1.000 | 0.774 | native_similarity | final_rank_score | -16.8933 | -0.840458 | 17 | 9 | Pose |
| Z24132888 | T07 native IFP available |
T07 selection_import_t07 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -20.7033 | -1.12965 | 16 | 7 | Pose |
| Z24132888 | T05 native IFP available |
T05 selection_import_t05 |
0.890 | 1.000 | 0.687 | native_similarity | final_rank_score | -15.1976 | -0.946247 | 17 | 8 | Pose |
| Z24132888 | T11 native IFP available |
T11 selection_import_t11 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -20.3618 | -0.765663 | 12 | 4 | Pose |
| Z24132888 | T08 native IFP available |
T08 selection_import_t08 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -20.9256 | -1.08218 | 20 | 9 | Pose |
| Z24132888 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -23.0022 | -0.772745 | 16 | 3 | Pose |
| Z24132888 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -15.1812 | -0.867518 | 15 | 3 | Pose |