2 compounds in matrix
13 best compound-target hits listed
13 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27504791 | T01 native IFP available |
T01 selection_import_t01 |
0.887 | 1.000 | 0.677 | native_similarity | final_rank_score | -26.2372 | -0.920456 | 20 | 5 | Pose |
| Z27504791 | T02 native IFP available |
T02 selection_import_t02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -28.9942 | -1.03621 | 17 | 5 | Pose |
| Z27504791 | T08 native IFP available |
T08 selection_import_t08 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -31.6367 | -1.23855 | 21 | 6 | Pose |
| Z27504791 | T06 native IFP available |
T06 selection_import_t06 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -22.9905 | -0.916212 | 18 | 7 | Pose |
| Z27504791 | T20 native IFP available |
T20 selection_import_t20 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -21.2369 | -0.740682 | 8 | 6 | Pose |
| Z27504791 | T05 native IFP available |
T05 selection_import_t05 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -25.9211 | -1.04839 | 16 | 9 | Pose |
| Z27504791 | T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -23.4375 | -0.946279 | 14 | 1 | Pose |
| Z27504791 | T14 native IFP available |
T14 selection_import_t14 |
0.833 | 1.000 | 0.524 | native_similarity | final_rank_score | -22.9041 | -0.848421 | 16 | 7 | Pose |
| Z27504791 | T09 native IFP available |
T09 selection_import_t09 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -27.2258 | -1.03912 | 20 | 6 | Pose |
| Z27504791 | T15 native IFP available |
T15 selection_import_t15 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -23.8677 | -0.869779 | 11 | 7 | Pose |
| Z27504791 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -23.0924 | -0.778701 | 12 | 5 | Pose |
| Z27504791 | T17 native IFP available |
T17 selection_import_t17 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -23.7986 | -0.894262 | 17 | 9 | Pose |
| Z27504791 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -25.1543 | -0.809508 | 12 | 5 | Pose |