3 compounds in matrix
12 best compound-target hits listed
12 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49613286 | T10 native IFP available |
T10 selection_import_t10 |
0.937 | 1.000 | 0.820 | native_similarity | final_rank_score | -39.0428 | -1.25648 | 17 | 16 | Pose |
| Z49613286 | T21 native IFP available |
T21 selection_import_t21 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -34.1919 | -1.05347 | 16 | 9 | Pose |
| Z49613286 | T11 native IFP available |
T11 selection_import_t11 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -26.7144 | -0.993806 | 14 | 9 | Pose |
| Z49613286 | T07 native IFP available |
T07 selection_import_t07 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -33.3711 | -1.52839 | 20 | 10 | Pose |
| Z49613286 | T12 native IFP available |
T12 selection_import_t12 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -28.772 | -1.23305 | 19 | 12 | Pose |
| Z49613286 | T04 native IFP available |
T04 selection_import_t04 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -25.444 | -0.959116 | 12 | 4 | Pose |
| Z49613286 | T22 native IFP available |
T22 selection_import_t22 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -37.8057 | -1.31113 | 21 | 16 | Pose |
| Z49613286 | T03 native IFP available |
T03 selection_import_t03 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -25.9422 | -1.09542 | 15 | 8 | Pose |
| Z49613286 | T08 native IFP available |
T08 selection_import_t08 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -41.4862 | -1.45629 | 11 | 14 | Pose |
| Z49613286 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -22.1082 | -0.81173 | 14 | 8 | Pose |
| Z49613286 | T15 native IFP available |
T15 selection_import_t15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -30.2709 | -1.1453 | 16 | 11 | Pose |
| Z49613286 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -23.0462 | -0.873483 | 14 | 11 | Pose |