1 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.
| Compound | Best | Mean | Targets | T01 | T10 | T11 | T17 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z19577747 | 0.972 | 0.876 | 7 | 0.86 | 0.94 | 0.89 | 0.78 | 0.75 | 0.97 | 0.94 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19577747 | T20 native IFP available |
T20 selection_import_t20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -10.3461 | -0.543323 | 10 | 5 | Pose |
| Z19577747 | T10 native IFP available |
T10 selection_import_t10 |
0.936 | 1.000 | 0.816 | native_similarity | final_rank_score | -17.9134 | -0.704219 | 16 | 15 | Pose |
| Z19577747 | T21 native IFP available |
T21 selection_import_t21 |
0.935 | 1.000 | 0.815 | native_similarity | final_rank_score | -20.9376 | -0.74189 | 16 | 10 | Pose |
| Z19577747 | T11 native IFP available |
T11 selection_import_t11 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -16.3371 | -0.668868 | 19 | 3 | Pose |
| Z19577747 | T01 native IFP available |
T01 selection_import_t01 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -21.6602 | -0.721884 | 20 | 8 | Pose |
| Z19577747 | T17 native IFP available |
T17 selection_import_t17 |
0.781 | 1.000 | 0.375 | native_similarity | final_rank_score | -22.4015 | -0.821644 | 21 | 8 | Pose |
| Z19577747 | T18 native IFP available |
T18 selection_import_t18 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -16.1559 | -0.599996 | 15 | 6 | Pose |