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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44866976 | T22 native IFP available |
T22 selection_import_t22 |
0.927 | 1.000 | 0.791 | native_similarity | final_rank_score | -33.9202 | -1.20282 | 22 | 16 | Pose |
| Z44866976 | T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -31.24 | -1.06227 | 18 | 16 | Pose |
| Z44866976 | T07 native IFP available |
T07 selection_import_t07 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -43.3583 | -1.40297 | 18 | 15 | Pose |
| Z44866976 | T21 native IFP available |
T21 selection_import_t21 |
0.901 | 1.000 | 0.718 | native_similarity | final_rank_score | -28.3549 | -0.929142 | 17 | 14 | Pose |
| Z44866976 | T11 native IFP available |
T11 selection_import_t11 |
0.894 | 1.000 | 0.698 | native_similarity | final_rank_score | -23.541 | -0.861067 | 15 | 5 | Pose |
| Z44866976 | T04 native IFP available |
T04 selection_import_t04 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -22.4875 | -0.809494 | 14 | 7 | Pose |
| Z44866976 | T10 native IFP available |
T10 selection_import_t10 |
0.879 | 1.000 | 0.653 | native_similarity | final_rank_score | -15.0638 | -0.839344 | 13 | 11 | Pose |
| Z44866976 | T13 native IFP available |
T13 selection_import_t13 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -26.299 | -1.01921 | 18 | 12 | Pose |
| Z44866976 | T05 native IFP available |
T05 selection_import_t05 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -26.7937 | -0.918058 | 12 | 7 | Pose |
| Z44866976 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -22.4274 | -0.817046 | 16 | 2 | Pose |
| Z44866976 | T19 native IFP available |
T19 selection_import_t19 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -29.1371 | -1.05149 | 12 | 15 | Pose |
| Z44866976 | T08 native IFP available |
T08 selection_import_t08 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -30.9043 | -1.0551 | 13 | 6 | Pose |
| Z44866976 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -23.1151 | -0.819792 | 16 | 6 | Pose |
| Z44866976 | T14 native IFP available |
T14 selection_import_t14 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -22.8257 | -0.87096 | 13 | 9 | Pose |
| Z44866976 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -21.0542 | -0.712218 | 12 | 6 | Pose |
| Z44866976 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -17.7051 | -0.699326 | 14 | 8 | Pose |
| Z44866976 | T09 native IFP available |
T09 selection_import_t09 |
0.748 | 1.000 | 0.279 | native_similarity | final_rank_score | -27.106 | -0.928268 | 15 | 6 | Pose |
| Z44866976 | T16 native IFP available |
T16 selection_import_t16 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -24.4719 | -0.781668 | 16 | 5 | Pose |