4 compounds in matrix
9 best compound-target hits listed
9 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC321 | T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.827 | native_similarity | final_rank_score | -13.0257 | -0.681828 | 17 | 10 | Pose |
| TC321 | T21 native IFP available |
T21 selection_import_t21 |
0.912 | 1.000 | 0.748 | native_similarity | final_rank_score | -19.5434 | -0.671874 | 18 | 11 | Pose |
| TC321 | T12 native IFP available |
T12 selection_import_t12 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -23.2021 | -0.726178 | 18 | 12 | Pose |
| TC321 | T07 native IFP available |
T07 selection_import_t07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -29.4206 | -0.814257 | 18 | 7 | Pose |
| TC321 | T05 native IFP available |
T05 selection_import_t05 |
0.821 | 1.000 | 0.487 | native_similarity | final_rank_score | -23.241 | -0.714587 | 14 | 5 | Pose |
| TC321 | T03 native IFP available |
T03 selection_import_t03 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -25.7326 | -0.881205 | 20 | 5 | Pose |
| TC321 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -25.7718 | -0.728023 | 18 | 1 | Pose |
| TC321 | T14 native IFP available |
T14 selection_import_t14 |
0.806 | 1.000 | 0.447 | native_similarity | final_rank_score | -21.7902 | -0.585103 | 19 | 11 | Pose |
| TC321 | T17 native IFP available |
T17 selection_import_t17 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -19.5422 | -0.597329 | 20 | 6 | Pose |