2 compounds in matrix
9 best compound-target hits listed
9 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 | T04 | T07 | T08 | T10 | T12 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1213738863 | 0.911 | 0.843 | 8 | 0.87 | 0.82 | 0.82 | 0.84 | 0.83 | 0.91 | 0.79 | 0.86 | |
| Z1213738863 | 0.872 | 0.872 | 1 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1213738863 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -23.0803 | -0.747223 | 17 | 10 | Pose |
| Z1213738863 | T10 native IFP available |
T10 selection_import_t10 |
0.872 | 1.000 | 0.635 | native_similarity | final_rank_score | -21.7448 | -0.64723 | 16 | 9 | Pose |
| Z1213738863 | T01 native IFP available |
T01 selection_import_t01 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -25.2481 | -0.748868 | 20 | 2 | Pose |
| Z1213738863 | T22 native IFP available |
T22 selection_import_t22 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -26.3565 | -0.818842 | 20 | 9 | Pose |
| Z1213738863 | T07 native IFP available |
T07 selection_import_t07 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -24.1424 | -0.819231 | 18 | 6 | Pose |
| Z1213738863 | T08 native IFP available |
T08 selection_import_t08 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -34.0594 | -1.03382 | 18 | 5 | Pose |
| Z1213738863 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -24.5708 | -0.736414 | 19 | 2 | Pose |
| Z1213738863 | T04 native IFP available |
T04 selection_import_t04 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -21.5198 | -0.64944 | 14 | 2 | Pose |
| Z1213738863 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.1074 | -0.644097 | 14 | 7 | Pose |