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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46589685 | T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -23.9442 | -0.999965 | 18 | 9 | Pose |
| Z46589685 | T21 native IFP available |
T21 selection_import_t21 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -19.8413 | -0.918609 | 17 | 8 | Pose |
| Z46589685 | T11 native IFP available |
T11 selection_import_t11 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -21.1826 | -0.84409 | 19 | 4 | Pose |
| Z46589685 | T07 native IFP available |
T07 selection_import_t07 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -31.4622 | -1.24423 | 16 | 7 | Pose |
| Z46589685 | T04 native IFP available |
T04 selection_import_t04 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -19.6588 | -0.850383 | 12 | 5 | Pose |
| Z46589685 | T09 native IFP available |
T09 selection_import_t09 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -24.5137 | -0.96178 | 20 | 5 | Pose |
| Z46589685 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -17.6095 | -0.83616 | 14 | 8 | Pose |
| Z46589685 | T01 native IFP available |
T01 selection_import_t01 |
0.748 | 1.000 | 0.279 | native_similarity | final_rank_score | -23.9647 | -0.961388 | 12 | 5 | Pose |