1 compounds in matrix
5 best compound-target hits listed
5 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 | T09 | T13 | T17 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z32448862 | 0.924 | 0.892 | 5 | 0.86 | 0.92 | 0.88 | 0.89 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z32448862 | T13 native IFP available |
T13 selection_import_t13 |
0.924 | 1.000 | 0.783 | native_similarity | final_rank_score | -23.5647 | -1.1026 | 21 | 7 | Pose |
| Z32448862 | T22 native IFP available |
T22 selection_import_t22 |
0.900 | 1.000 | 0.716 | native_similarity | final_rank_score | -22.4542 | -1.19186 | 20 | 11 | Pose |
| Z32448862 | T21 native IFP available |
T21 selection_import_t21 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -24.8902 | -0.861558 | 14 | 10 | Pose |
| Z32448862 | T17 native IFP available |
T17 selection_import_t17 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -18.5261 | -0.8363 | 22 | 2 | Pose |
| Z32448862 | T09 native IFP available |
T09 selection_import_t09 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -23.753 | -0.908136 | 18 | 3 | Pose |