2 compounds in matrix
18 best compound-target hits listed
18 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49724748 | T21 native IFP available |
T21 selection_import_t21 |
0.955 | 1.000 | 0.872 | native_similarity | final_rank_score | -23.3257 | -1.08344 | 17 | 13 | Pose |
| Z49724748 | T22 native IFP available |
T22 selection_import_t22 |
0.921 | 1.000 | 0.774 | native_similarity | final_rank_score | -34.3602 | -1.42174 | 23 | 11 | Pose |
| Z49724748 | T07 native IFP available |
T07 selection_import_t07 |
0.919 | 1.000 | 0.769 | native_similarity | final_rank_score | -38.7698 | -1.57398 | 16 | 15 | Pose |
| Z49724748 | T12 native IFP available |
T12 selection_import_t12 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -25.5305 | -1.12988 | 18 | 10 | Pose |
| Z49724748 | T08 native IFP available |
T08 selection_import_t08 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -35.0467 | -1.41362 | 20 | 13 | Pose |
| Z49724748 | T13 native IFP available |
T13 selection_import_t13 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -28.1011 | -1.17336 | 18 | 5 | Pose |
| Z49724748 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -25.5199 | -1.14537 | 17 | 7 | Pose |
| Z49724748 | T01 native IFP available |
T01 selection_import_t01 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -28.2743 | -1.04323 | 16 | 6 | Pose |
| Z49724748 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -19.5566 | -0.864105 | 10 | 5 | Pose |
| Z49724748 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -20.9858 | -0.936152 | 17 | 3 | Pose |
| Z49724748 | T11 native IFP available |
T11 selection_import_t11 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -23.6676 | -1.0749 | 15 | 5 | Pose |
| Z49724748 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -25.9156 | -1.01819 | 12 | 7 | Pose |
| Z49724748 | T05 native IFP available |
T05 selection_import_t05 |
0.798 | 1.000 | 0.422 | native_similarity | final_rank_score | -27.7407 | -1.11611 | 11 | 6 | Pose |
| Z49724748 | T14 native IFP available |
T14 selection_import_t14 |
0.795 | 1.000 | 0.416 | native_similarity | final_rank_score | -24.5498 | -0.996353 | 10 | 9 | Pose |
| Z49724748 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -22.622 | -0.917446 | 14 | 4 | Pose |
| Z49724748 | T03 native IFP available |
T03 selection_import_t03 |
0.782 | 1.000 | 0.377 | native_similarity | final_rank_score | -30.8924 | -1.20275 | 14 | 10 | Pose |
| Z49724748 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -24.3666 | -0.934882 | 14 | 8 | Pose |
| Z49724748 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -28.9632 | -1.12048 | 14 | 5 | Pose |