2 compounds in matrix
12 best compound-target hits listed
12 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z57009636 | T10 native IFP available |
T10 selection_import_t10 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -25.7731 | -1.25604 | 17 | 12 | Pose |
| Z57009636 | T21 native IFP available |
T21 selection_import_t21 |
0.930 | 1.000 | 0.799 | native_similarity | final_rank_score | -21.8115 | -1.08884 | 15 | 10 | Pose |
| Z57009636 | T12 native IFP available |
T12 selection_import_t12 |
0.879 | 1.000 | 0.654 | native_similarity | final_rank_score | -22.3059 | -1.2648 | 17 | 11 | Pose |
| Z57009636 | T13 native IFP available |
T13 selection_import_t13 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -26.6696 | -1.35678 | 18 | 8 | Pose |
| Z57009636 | T22 native IFP available |
T22 selection_import_t22 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -29.419 | -1.39928 | 18 | 12 | Pose |
| Z57009636 | T11 native IFP available |
T11 selection_import_t11 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -19.278 | -1.03904 | 14 | 6 | Pose |
| Z57009636 | T07 native IFP available |
T07 selection_import_t07 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -29.3146 | -1.3166 | 16 | 4 | Pose |
| Z57009636 | T17 native IFP available |
T17 selection_import_t17 |
0.831 | 1.000 | 0.516 | native_similarity | final_rank_score | -18.7513 | -0.990453 | 15 | 5 | Pose |
| Z57009636 | T04 native IFP available |
T04 selection_import_t04 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -24.7094 | -1.23183 | 11 | 2 | Pose |
| Z57009636 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -16.2684 | -0.914625 | 13 | 6 | Pose |
| Z57009636 | T20 native IFP available |
T20 selection_import_t20 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -16.1677 | -0.813408 | 9 | 5 | Pose |
| Z57009636 | T15 native IFP available |
T15 selection_import_t15 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -17.2106 | -1.04408 | 13 | 10 | Pose |