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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31277949 | T10 native IFP available |
T10 selection_import_t10 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -24.452 | -0.742972 | 16 | 9 | Pose |
| Z31277949 | T12 native IFP available |
T12 selection_import_t12 |
0.878 | 1.000 | 0.653 | native_similarity | final_rank_score | -30.3279 | -0.865903 | 18 | 9 | Pose |
| Z31277949 | T08 native IFP available |
T08 selection_import_t08 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -31.9888 | -1.01474 | 14 | 3 | Pose |
| Z31277949 | T03 native IFP available |
T03 selection_import_t03 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -22.5635 | -0.836469 | 17 | 3 | Pose |
| Z31277949 | T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -23.2205 | -0.789454 | 18 | 6 | Pose |
| Z31277949 | T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -25.9236 | -0.757051 | 14 | 6 | Pose |
| Z31277949 | T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -24.7008 | -0.733383 | 14 | 6 | Pose |
| Z31277949 | T19 native IFP available |
T19 selection_import_t19 |
0.738 | 1.000 | 0.253 | native_similarity | final_rank_score | -32.5853 | -0.976493 | 20 | 9 | Pose |