2 compounds in matrix
11 best compound-target hits listed
11 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 | T01 | T02 | T03 | T09 | T12 | T16 | T17 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1213740102 | 0.946 | 0.849 | 7 | 0.82 | 0.95 | 0.78 | 0.75 | 0.92 | 0.87 | 0.86 | ||||
| Z1213740102 | 0.886 | 0.824 | 4 | 0.83 | 0.89 | 0.79 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1213740102 | T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -30.127 | -0.808049 | 18 | 12 | Pose |
| Z1213740102 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -20.9021 | -0.572201 | 12 | 5 | Pose |
| Z1213740102 | T03 native IFP available |
T03 selection_import_t03 |
0.886 | 1.000 | 0.673 | native_similarity | final_rank_score | -26.2297 | -0.768381 | 19 | 5 | Pose |
| Z1213740102 | T21 native IFP available |
T21 selection_import_t21 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -29.5647 | -0.684733 | 20 | 7 | Pose |
| Z1213740102 | T22 native IFP available |
T22 selection_import_t22 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -31.3948 | -0.932024 | 21 | 7 | Pose |
| Z1213740102 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -29.9022 | -0.83744 | 18 | 3 | Pose |
| Z1213740102 | T02 native IFP available |
T02 selection_import_t02 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -27.2521 | -0.759862 | 18 | 5 | Pose |
| Z1213740102 | T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -23.6765 | -0.621317 | 18 | 3 | Pose |
| Z1213740102 | T09 native IFP available |
T09 selection_import_t09 |
0.787 | 1.000 | 0.390 | native_similarity | final_rank_score | -25.6196 | -0.700824 | 14 | 5 | Pose |
| Z1213740102 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -26.8912 | -0.673764 | 15 | 5 | Pose |
| Z1213740102 | T19 native IFP available |
T19 selection_import_t19 |
0.751 | 1.000 | 0.289 | native_similarity | final_rank_score | -44.4786 | -1.12511 | 25 | 6 | Pose |