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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46080221 | T13 native IFP available |
T13 selection_import_t13 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -18.5175 | -1.00638 | 21 | 7 | Pose |
| Z46080221 | T02 native IFP available |
T02 selection_import_t02 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -26.8305 | -0.927177 | 18 | 2 | Pose |
| Z46080221 | T11 native IFP available |
T11 selection_import_t11 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -25.123 | -0.820596 | 14 | 2 | Pose |
| Z46080221 | T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -19.4563 | -0.656543 | 13 | 4 | Pose |
| Z46080221 | T01 native IFP available |
T01 selection_import_t01 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -24.6779 | -0.882085 | 16 | 2 | Pose |
| Z46080221 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -27.3004 | -0.876384 | 16 | 1 | Pose |
| Z46080221 | T14 native IFP available |
T14 selection_import_t14 |
0.795 | 1.000 | 0.416 | native_similarity | final_rank_score | -23.0122 | -0.789348 | 10 | 4 | Pose |
| Z46080221 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -22.5633 | -0.860003 | 14 | 3 | Pose |
| Z46080221 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -18.8607 | -0.711934 | 13 | 2 | Pose |