2 compounds in matrix
7 best compound-target hits listed
7 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49614230 | T10 native IFP available |
T10 selection_import_t10 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -25.3965 | -1.21347 | 14 | 13 | Pose |
| Z49614230 | T07 native IFP available |
T07 selection_import_t07 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -31.4288 | -1.51718 | 14 | 11 | Pose |
| Z49614230 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -25.4818 | -1.34409 | 18 | 13 | Pose |
| Z49614230 | T05 native IFP available |
T05 selection_import_t05 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -28.1684 | -1.35118 | 9 | 6 | Pose |
| Z49614230 | T20 native IFP available |
T20 selection_import_t20 |
0.746 | 1.000 | 0.273 | native_similarity | final_rank_score | -20.2969 | -0.866129 | 9 | 8 | Pose |
| Z49614230 | T03 native IFP available |
T03 selection_import_t03 |
0.726 | 1.000 | 0.218 | native_similarity | final_rank_score | -26.3127 | -1.33975 | 9 | 10 | Pose |
| Z49614230 | T17 native IFP available |
T17 selection_import_t17 |
0.681 | 1.000 | 0.088 | native_similarity | final_rank_score | -24.126 | -1.05952 | 11 | 7 | Pose |