1 compounds in matrix
10 best compound-target hits listed
10 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 | T05 | T10 | T11 | T14 | T15 | T18 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31183768 | 0.873 | 0.810 | 10 | 0.82 | 0.77 | 0.84 | 0.87 | 0.87 | 0.80 | 0.79 | 0.82 | 0.72 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31183768 | T11 native IFP available |
T11 selection_import_t11 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -24.2859 | -0.810249 | 12 | 5 | Pose |
| Z31183768 | T10 native IFP available |
T10 selection_import_t10 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -23.8419 | -0.820277 | 15 | 13 | Pose |
| Z31183768 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -21.9904 | -0.947387 | 10 | 7 | Pose |
| Z31183768 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -26.9155 | -0.855812 | 19 | 1 | Pose |
| Z31183768 | T18 native IFP available |
T18 selection_import_t18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -18.8759 | -0.727168 | 13 | 4 | Pose |
| Z31183768 | T14 native IFP available |
T14 selection_import_t14 |
0.800 | 1.000 | 0.427 | native_similarity | final_rank_score | -21.889 | -0.80197 | 11 | 8 | Pose |
| Z31183768 | T22 native IFP available |
T22 selection_import_t22 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -30.7711 | -1.03561 | 19 | 8 | Pose |
| Z31183768 | T15 native IFP available |
T15 selection_import_t15 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -24.0403 | -0.83158 | 14 | 6 | Pose |
| Z31183768 | T02 native IFP available |
T02 selection_import_t02 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -28.3986 | -0.954137 | 15 | 5 | Pose |
| Z31183768 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.213 | native_similarity | final_rank_score | -33.2889 | -1.10832 | 20 | 9 | Pose |