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 | T04 | T05 | T07 | T10 | T12 | T13 | T14 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19651549 | 0.930 | 0.843 | 10 | 0.82 | 0.83 | 0.86 | 0.93 | 0.90 | 0.87 | 0.79 | 0.72 | 0.79 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19651549 | T10 native IFP available |
T10 selection_import_t10 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -24.6005 | -1.50159 | 18 | 12 | Pose |
| Z19651549 | T21 native IFP available |
T21 selection_import_t21 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -23.6881 | -1.34595 | 16 | 11 | Pose |
| Z19651549 | T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -25.737 | -1.4057 | 16 | 10 | Pose |
| Z19651549 | T13 native IFP available |
T13 selection_import_t13 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -21.5647 | -1.40164 | 21 | 7 | Pose |
| Z19651549 | T07 native IFP available |
T07 selection_import_t07 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -28.6964 | -1.50673 | 13 | 8 | Pose |
| Z19651549 | T05 native IFP available |
T05 selection_import_t05 |
0.829 | 1.000 | 0.510 | native_similarity | final_rank_score | -27.4286 | -1.35939 | 16 | 11 | Pose |
| Z19651549 | T04 native IFP available |
T04 selection_import_t04 |
0.825 | 1.000 | 0.499 | native_similarity | final_rank_score | -25.3355 | -1.29964 | 13 | 2 | Pose |
| Z19651549 | T14 native IFP available |
T14 selection_import_t14 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -22.2029 | -1.20429 | 11 | 6 | Pose |
| Z19651549 | T20 native IFP available |
T20 selection_import_t20 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -16.1192 | -0.895968 | 7 | 6 | Pose |
| Z19651549 | T19 native IFP available |
T19 selection_import_t19 |
0.718 | 1.000 | 0.195 | native_similarity | final_rank_score | -31.1493 | -1.54392 | 17 | 11 | Pose |