1 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.
| Compound | Best | Mean | Targets | T04 | T06 | T10 | T11 | T15 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| TC345 | 0.931 | 0.865 | 8 | 0.83 | 0.90 | 0.93 | 0.87 | 0.78 | 0.90 | 0.90 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC345 | T10 native IFP available |
T10 selection_import_t10 |
0.931 | 1.000 | 0.804 | native_similarity | final_rank_score | -26.8263 | -1.77214 | 16 | 10 | Pose |
| TC345 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -19.2163 | -1.26392 | 10 | 5 | Pose |
| TC345 | T21 native IFP available |
T21 selection_import_t21 |
0.901 | 1.000 | 0.716 | native_similarity | final_rank_score | -27.1737 | -1.71071 | 13 | 9 | Pose |
| TC345 | T06 native IFP available |
T06 selection_import_t06 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -21.5833 | -1.42154 | 16 | 7 | Pose |
| TC345 | T11 native IFP available |
T11 selection_import_t11 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -21.7052 | -1.51499 | 11 | 10 | Pose |
| TC345 | T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -27.7645 | -1.92853 | 11 | 4 | Pose |
| TC345 | T22 native IFP available |
T22 selection_import_t22 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -31.6674 | -2.11338 | 16 | 13 | Pose |
| TC345 | T15 native IFP available |
T15 selection_import_t15 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -21.5641 | -1.50218 | 12 | 7 | Pose |