2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49605162 | T12 native IFP available |
T12 selection_import_t12 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -33.8901 | -0.799129 | 16 | 12 | Pose |
| Z49605162 | T05 native IFP available |
T05 selection_import_t05 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -25.697 | -0.777932 | 16 | 5 | Pose |
| Z49605162 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -29.1396 | -0.67053 | 12 | 5 | Pose |
| Z49605162 | T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -20.9526 | -0.523319 | 13 | 5 | Pose |
| Z49605162 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -24.4136 | -0.740293 | 20 | 1 | Pose |
| Z49605162 | T09 native IFP available |
T09 selection_import_t09 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -27.1423 | -0.832732 | 18 | 3 | Pose |
| Z49605162 | T01 native IFP available |
T01 selection_import_t01 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -28.4085 | -0.734944 | 18 | 2 | Pose |
| Z49605162 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -26.5396 | -0.706763 | 16 | 9 | Pose |
| Z49605162 | T03 native IFP available |
T03 selection_import_t03 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -21.1329 | -0.76133 | 15 | 3 | Pose |
| Z49605162 | T17 native IFP available |
T17 selection_import_t17 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -26.3408 | -0.702863 | 22 | 5 | Pose |