2 compounds in matrix
21 best compound-target hits listed
21 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56833421 | T10 native IFP available |
T10 selection_import_t10 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -27.9889 | -1.11454 | 18 | 13 | Pose |
| Z56833421 | T12 native IFP available |
T12 selection_import_t12 |
0.927 | 1.000 | 0.792 | native_similarity | final_rank_score | -29.589 | -1.14702 | 14 | 14 | Pose |
| Z56833421 | T22 native IFP available |
T22 selection_import_t22 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -27.5218 | -1.24435 | 25 | 13 | Pose |
| Z56833421 | T08 native IFP available |
T08 selection_import_t08 |
0.906 | 1.000 | 0.733 | native_similarity | final_rank_score | -38.8504 | -1.47787 | 15 | 14 | Pose |
| Z56833421 | T07 native IFP available |
T07 selection_import_t07 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -41.9215 | -1.64167 | 16 | 15 | Pose |
| Z56833421 | T20 native IFP available |
T20 selection_import_t20 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -19.9768 | -0.991863 | 13 | 10 | Pose |
| Z56833421 | T21 native IFP available |
T21 selection_import_t21 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -24.8429 | -1.07884 | 15 | 11 | Pose |
| Z56833421 | T17 native IFP available |
T17 selection_import_t17 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -20.868 | -0.869936 | 17 | 10 | Pose |
| Z56833421 | T05 native IFP available |
T05 selection_import_t05 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -29.071 | -1.25865 | 14 | 12 | Pose |
| Z56833421 | T13 native IFP available |
T13 selection_import_t13 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -31.2421 | -1.24622 | 20 | 10 | Pose |
| Z56833421 | T14 native IFP available |
T14 selection_import_t14 |
0.833 | 1.000 | 0.524 | native_similarity | final_rank_score | -28.813 | -1.08851 | 16 | 14 | Pose |
| Z56833421 | T06 native IFP available |
T06 selection_import_t06 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -18.5492 | -0.876062 | 17 | 5 | Pose |
| Z56833421 | T11 native IFP available |
T11 selection_import_t11 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -24.7592 | -1.0041 | 16 | 6 | Pose |
| Z56833421 | T01 native IFP available |
T01 selection_import_t01 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -22.1499 | -1.04513 | 14 | 6 | Pose |
| Z56833421 | T02 native IFP available |
T02 selection_import_t02 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -23.1894 | -1.01549 | 14 | 6 | Pose |
| Z56833421 | T04 native IFP available |
T04 selection_import_t04 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.5318 | -0.968374 | 12 | 2 | Pose |
| Z56833421 | T03 native IFP available |
T03 selection_import_t03 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -25.1652 | -1.16799 | 13 | 9 | Pose |
| Z56833421 | T18 native IFP available |
T18 selection_import_t18 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -19.4559 | -0.939152 | 15 | 10 | Pose |
| Z56833421 | T09 native IFP available |
T09 selection_import_t09 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -27.514 | -1.06544 | 16 | 7 | Pose |
| Z56833421 | T15 native IFP available |
T15 selection_import_t15 |
0.738 | 1.000 | 0.253 | native_similarity | final_rank_score | -20.6734 | -0.904088 | 14 | 8 | Pose |
| Z56833421 | T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -20.5964 | -1.02633 | 12 | 11 | Pose |