1 compounds in matrix
6 best compound-target hits listed
6 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.
| Compound | Best | Mean | Targets | T04 | T05 | T12 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| Z19657714 | 0.914 | 0.829 | 6 | 0.83 | 0.82 | 0.91 | 0.70 | 0.84 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19657714 | T12 native IFP available |
T12 selection_import_t12 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -26.5297 | -1.17875 | 16 | 10 | Pose |
| Z19657714 | T21 native IFP available |
T21 selection_import_t21 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -25.1332 | -1.08008 | 14 | 12 | Pose |
| Z19657714 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -16.7349 | -0.79818 | 9 | 5 | Pose |
| Z19657714 | T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -20.8401 | -1.06127 | 12 | 2 | Pose |
| Z19657714 | T05 native IFP available |
T05 selection_import_t05 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -27.4838 | -1.17165 | 13 | 4 | Pose |
| Z19657714 | T19 native IFP available |
T19 selection_import_t19 |
0.703 | 1.000 | 0.151 | native_similarity | final_rank_score | -28.7197 | -1.31748 | 18 | 12 | Pose |