1 compounds in matrix
6 best compound-target hits listed
6 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 | T04 | T05 | T07 | T12 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|---|
|
Z1546616194
[H]O[P@](=O)(O)CO[C@H](C)Cn1cnc2c(N([H])[H])ncnc21
|
0.953 | 0.831 | 6 | 0.81 | 0.84 | 0.85 | 0.95 | 0.73 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1546616194 [H]O[P@](=O)(O)CO[C@H](C)Cn1cnc2c(N([H])[H])ncnc21 |
T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -28.0679 | -1.41403 | 17 | 10 | Pose |
| Z1546616194 [H]O[P@](=O)(O)CO[C@H](C)Cn1cnc2c(N([H])[H])ncnc21 |
T07 native IFP available |
T07 selection_import_t07 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -29.4409 | -1.60782 | 13 | 6 | Pose |
| Z1546616194 [H]O[P@](=O)(O)CO[C@H](C)Cn1cnc2c(N([H])[H])ncnc21 |
T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -27.9887 | -1.47677 | 13 | 11 | Pose |
| Z1546616194 [H]O[P@](=O)(O)CO[C@H](C)Cn1cnc2c(N([H])[H])ncnc21 |
T04 native IFP available |
T04 selection_import_t04 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -23.5246 | -1.42693 | 10 | 9 | Pose |
| Z1546616194 [H]O[P@](=O)(O)CO[C@H](C)Cn1cnc2c(N([H])[H])ncnc21 |
T22 native IFP available |
T22 selection_import_t22 |
0.805 | 1.000 | 0.442 | native_similarity | final_rank_score | -33.3309 | -1.6429 | 15 | 11 | Pose |
| Z1546616194 [H]O[P@](=O)(O)CO[C@H](C)Cn1cnc2c(N([H])[H])ncnc21 |
T17 native IFP available |
T17 selection_import_t17 |
0.732 | 1.000 | 0.235 | native_similarity | final_rank_score | -23.737 | -1.18806 | 11 | 8 | Pose |