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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19160931 | T17 native IFP available |
T17 selection_import_t17 |
0.937 | 1.000 | 0.819 | native_similarity | final_rank_score | -21.5591 | -0.9047 | 17 | 7 | Pose |
| Z19160931 | T13 native IFP available |
T13 selection_import_t13 |
0.906 | 1.000 | 0.733 | native_similarity | final_rank_score | -27.5685 | -1.02808 | 17 | 10 | Pose |
| Z19160931 | T21 native IFP available |
T21 selection_import_t21 |
0.897 | 1.000 | 0.706 | native_similarity | final_rank_score | -22.9011 | -0.897666 | 17 | 8 | Pose |
| Z19160931 | T04 native IFP available |
T04 selection_import_t04 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -25.2627 | -0.978156 | 13 | 4 | Pose |
| Z19160931 | T06 native IFP available |
T06 selection_import_t06 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -28.033 | -1.02513 | 18 | 7 | Pose |
| Z19160931 | T11 native IFP available |
T11 selection_import_t11 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -24.2779 | -0.961841 | 15 | 3 | Pose |
| Z19160931 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -25.3195 | -0.889785 | 16 | 5 | Pose |
| Z19160931 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -23.7513 | -0.965287 | 16 | 8 | Pose |
| Z19160931 | T09 native IFP available |
T09 selection_import_t09 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -22.7928 | -0.940194 | 17 | 7 | Pose |