3 compounds in matrix
15 best compound-target hits listed
15 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49620451 | T21 native IFP available |
T21 selection_import_t21 |
0.954 | 1.000 | 0.868 | native_similarity | final_rank_score | -28.9503 | -1.01479 | 14 | 15 | Pose |
| Z49620451 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -20.6273 | -0.716795 | 12 | 6 | Pose |
| Z49620451 | T12 native IFP available |
T12 selection_import_t12 |
0.950 | 1.000 | 0.856 | native_similarity | final_rank_score | -30.2411 | -1.12909 | 17 | 12 | Pose |
| Z49620451 | T17 native IFP available |
T17 selection_import_t17 |
0.930 | 1.000 | 0.800 | native_similarity | final_rank_score | -25.8456 | -0.83565 | 14 | 6 | Pose |
| Z49620451 | T10 native IFP available |
T10 selection_import_t10 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -22.7906 | -0.975435 | 15 | 10 | Pose |
| Z49620451 | T07 native IFP available |
T07 selection_import_t07 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -42.0237 | -1.40602 | 15 | 11 | Pose |
| Z49620451 | T22 native IFP available |
T22 selection_import_t22 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -29.9411 | -1.23111 | 18 | 14 | Pose |
| Z49620451 | T08 native IFP available |
T08 selection_import_t08 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -33.5749 | -1.27344 | 18 | 13 | Pose |
| Z49620451 | T13 native IFP available |
T13 selection_import_t13 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -37.134 | -1.33416 | 17 | 10 | Pose |
| Z49620451 | T09 native IFP available |
T09 selection_import_t09 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -23.5299 | -0.978924 | 18 | 4 | Pose |
| Z49620451 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -29.2004 | -0.986708 | 17 | 7 | Pose |
| Z49620451 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -29.3933 | -0.968749 | 17 | 5 | Pose |
| Z49620451 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -28.6458 | -0.982443 | 14 | 7 | Pose |
| Z49620451 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -16.3839 | -0.871048 | 15 | 6 | Pose |
| Z49620451 | T03 native IFP available |
T03 selection_import_t03 |
0.738 | 1.000 | 0.250 | native_similarity | final_rank_score | -30.3 | -1.14449 | 10 | 11 | Pose |