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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49724509 | T10 native IFP available |
T10 selection_import_t10 |
0.935 | 1.000 | 0.813 | native_similarity | final_rank_score | -31.2552 | -1.45598 | 16 | 12 | Pose |
| Z49724509 | T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.790 | native_similarity | final_rank_score | -24.2338 | -1.14598 | 15 | 7 | Pose |
| Z49724509 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -17.3361 | -0.815124 | 11 | 7 | Pose |
| Z49724509 | T07 native IFP available |
T07 selection_import_t07 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -32.2253 | -1.39302 | 19 | 6 | Pose |
| Z49724509 | T22 native IFP available |
T22 selection_import_t22 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -28.0042 | -1.29827 | 19 | 14 | Pose |
| Z49724509 | T08 native IFP available |
T08 selection_import_t08 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -29.6607 | -1.35339 | 10 | 9 | Pose |
| Z49724509 | T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -25.18 | -0.990568 | 16 | 3 | Pose |
| Z49724509 | T03 native IFP available |
T03 selection_import_t03 |
0.760 | 1.000 | 0.313 | native_similarity | final_rank_score | -24.7218 | -1.12173 | 12 | 9 | Pose |
| Z49724509 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -26.6197 | -0.950209 | 13 | 7 | Pose |
| Z49724509 | T14 native IFP available |
T14 selection_import_t14 |
0.751 | 1.000 | 0.289 | native_similarity | final_rank_score | -22.6703 | -0.930807 | 13 | 10 | Pose |
| Z49724509 | T19 native IFP available |
T19 selection_import_t19 |
0.748 | 1.000 | 0.281 | native_similarity | final_rank_score | -32.1781 | -1.30146 | 13 | 7 | Pose |