2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z68347375 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -39.2841 | -1.11372 | 17 | 11 | Pose |
| Z68347375 | T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -23.7135 | -0.904902 | 18 | 10 | Pose |
| Z68347375 | T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -31.929 | -1.02991 | 16 | 9 | Pose |
| Z68347375 | T22 native IFP available |
T22 selection_import_t22 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -34.4741 | -1.07046 | 21 | 7 | Pose |
| Z68347375 | T05 native IFP available |
T05 selection_import_t05 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -38.3001 | -1.15929 | 16 | 5 | Pose |
| Z68347375 | T17 native IFP available |
T17 selection_import_t17 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -24.0519 | -0.780771 | 18 | 4 | Pose |
| Z68347375 | T08 native IFP available |
T08 selection_import_t08 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -36.7781 | -1.09437 | 14 | 6 | Pose |
| Z68347375 | T09 native IFP available |
T09 selection_import_t09 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -26.7173 | -0.957515 | 18 | 5 | Pose |
| Z68347375 | T14 native IFP available |
T14 selection_import_t14 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -24.528 | -0.807385 | 15 | 7 | Pose |
| Z68347375 | T03 native IFP available |
T03 selection_import_t03 |
0.760 | 1.000 | 0.313 | native_similarity | final_rank_score | -24.5256 | -0.913277 | 12 | 6 | Pose |
| Z68347375 | T19 native IFP available |
T19 selection_import_t19 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -33.4569 | -1.11831 | 22 | 8 | Pose |