1 compounds in matrix
7 best compound-target hits listed
7 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 | T06 | T07 | T08 | T13 | T14 | T16 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z56765438 | 0.909 | 0.846 | 7 | 0.83 | 0.91 | 0.88 | 0.87 | 0.76 | 0.77 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56765438 | T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -25.9903 | -1.02058 | 17 | 11 | Pose |
| Z56765438 | T07 native IFP available |
T07 selection_import_t07 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -29.2797 | -1.34004 | 15 | 9 | Pose |
| Z56765438 | T08 native IFP available |
T08 selection_import_t08 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -33.9757 | -1.35793 | 14 | 10 | Pose |
| Z56765438 | T13 native IFP available |
T13 selection_import_t13 |
0.866 | 1.000 | 0.616 | native_similarity | final_rank_score | -25.3923 | -1.17278 | 16 | 9 | Pose |
| Z56765438 | T06 native IFP available |
T06 selection_import_t06 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -21.3315 | -1.014 | 16 | 7 | Pose |
| Z56765438 | T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -24.6771 | -0.992234 | 13 | 8 | Pose |
| Z56765438 | T14 native IFP available |
T14 selection_import_t14 |
0.764 | 1.000 | 0.325 | native_similarity | final_rank_score | -24.6204 | -1.0264 | 9 | 7 | Pose |