2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49606031 | T20 native IFP available |
T20 selection_import_t20 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -19.3503 | -0.718352 | 10 | 8 | Pose |
| Z49606031 | T12 native IFP available |
T12 selection_import_t12 |
0.920 | 1.000 | 0.772 | native_similarity | final_rank_score | -26.9388 | -0.958986 | 15 | 11 | Pose |
| Z49606031 | T13 native IFP available |
T13 selection_import_t13 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -28.0502 | -1.04492 | 17 | 8 | Pose |
| Z49606031 | T11 native IFP available |
T11 selection_import_t11 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -19.1381 | -0.912384 | 16 | 5 | Pose |
| Z49606031 | T21 native IFP available |
T21 selection_import_t21 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -29.8358 | -0.867156 | 12 | 9 | Pose |
| Z49606031 | T05 native IFP available |
T05 selection_import_t05 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -34.8672 | -1.056 | 13 | 6 | Pose |
| Z49606031 | T07 native IFP available |
T07 selection_import_t07 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -28.0046 | -1.28326 | 21 | 7 | Pose |
| Z49606031 | T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -23.8569 | -1.17244 | 20 | 4 | Pose |
| Z49606031 | T04 native IFP available |
T04 selection_import_t04 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -23.1601 | -0.85723 | 14 | 3 | Pose |
| Z49606031 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -29.8286 | -0.909389 | 18 | 6 | Pose |
| Z49606031 | T03 native IFP available |
T03 selection_import_t03 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -29.0925 | -1.04528 | 14 | 3 | Pose |
| Z49606031 | T17 native IFP available |
T17 selection_import_t17 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -35.251 | -0.9827 | 16 | 7 | Pose |
| Z49606031 | T14 native IFP available |
T14 selection_import_t14 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -19.9052 | -0.790111 | 11 | 7 | Pose |
| Z49606031 | T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -22.4444 | -0.811178 | 13 | 7 | Pose |
| Z49606031 | T09 native IFP available |
T09 selection_import_t09 |
0.733 | 1.000 | 0.237 | native_similarity | final_rank_score | -28.7108 | -1.08371 | 13 | 8 | Pose |