2 compounds in matrix
9 best compound-target hits listed
9 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56935326 | T20 native IFP available |
T20 selection_import_t20 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -18.2071 | -0.560552 | 14 | 4 | Pose |
| Z56935326 | T11 native IFP available |
T11 selection_import_t11 |
0.891 | 1.000 | 0.687 | native_similarity | final_rank_score | -23.4984 | -0.807567 | 16 | 3 | Pose |
| Z56935326 | T02 native IFP available |
T02 selection_import_t02 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -22.6562 | -0.703934 | 19 | 3 | Pose |
| Z56935326 | T22 native IFP available |
T22 selection_import_t22 |
0.834 | 1.000 | 0.527 | native_similarity | final_rank_score | -31.0983 | -0.891214 | 20 | 4 | Pose |
| Z56935326 | T15 native IFP available |
T15 selection_import_t15 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -24.7592 | -0.660271 | 16 | 1 | Pose |
| Z56935326 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -17.9781 | -0.721979 | 13 | 5 | Pose |
| Z56935326 | T18 native IFP available |
T18 selection_import_t18 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -21.8707 | -0.609384 | 9 | 4 | Pose |
| Z56935326 | T17 native IFP available |
T17 selection_import_t17 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -25.2639 | -0.658461 | 20 | 3 | Pose |
| Z56935326 | T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -24.5487 | -0.78601 | 14 | 3 | Pose |