1 compounds in matrix
11 best compound-target hits listed
11 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 | T06 | T07 | T08 | T09 | T11 | T14 | T17 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z26548007 | 0.849 | 0.802 | 11 | 0.81 | 0.81 | 0.82 | 0.85 | 0.80 | 0.85 | 0.82 | 0.78 | 0.75 | 0.79 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z26548007 | T09 native IFP available |
T09 selection_import_t09 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -25.7642 | -0.833854 | 17 | 2 | Pose |
| Z26548007 | T07 native IFP available |
T07 selection_import_t07 |
0.846 | 1.000 | 0.561 | native_similarity | final_rank_score | -30.8386 | -1.03103 | 15 | 2 | Pose |
| Z26548007 | T06 native IFP available |
T06 selection_import_t06 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -21.4543 | -0.743102 | 19 | 0 | Pose |
| Z26548007 | T11 native IFP available |
T11 selection_import_t11 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -19.1083 | -0.810123 | 15 | 3 | Pose |
| Z26548007 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -27.5456 | -0.881438 | 18 | 1 | Pose |
| Z26548007 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -27.6653 | -0.884852 | 18 | 1 | Pose |
| Z26548007 | T08 native IFP available |
T08 selection_import_t08 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -33.7078 | -1.13889 | 15 | 3 | Pose |
| Z26548007 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -20.132 | -0.662632 | 14 | 3 | Pose |
| Z26548007 | T14 native IFP available |
T14 selection_import_t14 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -21.8245 | -0.724965 | 13 | 4 | Pose |
| Z26548007 | T17 native IFP available |
T17 selection_import_t17 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -22.2334 | -0.727024 | 18 | 3 | Pose |
| Z26548007 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.232 | native_similarity | final_rank_score | -31.6975 | -1.07349 | 22 | 4 | Pose |