4 compounds in matrix
16 best compound-target hits listed
16 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49558975 | T21 native IFP available |
T21 selection_import_t21 |
0.963 | 1.000 | 0.893 | native_similarity | final_rank_score | -23.7588 | -1.0456 | 16 | 12 | Pose |
| Z49558975 | T12 native IFP available |
T12 selection_import_t12 |
0.943 | 1.000 | 0.837 | native_similarity | final_rank_score | -29.6725 | -1.29669 | 18 | 13 | Pose |
| Z49558975 | T10 native IFP available |
T10 selection_import_t10 |
0.909 | 1.000 | 0.740 | native_similarity | final_rank_score | -30.6516 | -1.12297 | 15 | 12 | Pose |
| Z49558975 | T22 native IFP available |
T22 selection_import_t22 |
0.907 | 1.000 | 0.735 | native_similarity | final_rank_score | -30.6177 | -1.35108 | 20 | 11 | Pose |
| Z49558975 | T11 native IFP available |
T11 selection_import_t11 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -24.6432 | -0.951518 | 18 | 7 | Pose |
| Z49558975 | T07 native IFP available |
T07 selection_import_t07 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -27.9704 | -1.17551 | 13 | 10 | Pose |
| Z49558975 | T09 native IFP available |
T09 selection_import_t09 |
0.847 | 1.000 | 0.563 | native_similarity | final_rank_score | -25.5677 | -1.02422 | 16 | 8 | Pose |
| Z49558975 | T08 native IFP available |
T08 selection_import_t08 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -37.7576 | -1.3698 | 12 | 13 | Pose |
| Z49558975 | T05 native IFP available |
T05 selection_import_t05 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -29.7786 | -1.14659 | 11 | 7 | Pose |
| Z49558975 | T04 native IFP available |
T04 selection_import_t04 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -30.545 | -1.06732 | 12 | 4 | Pose |
| Z49558975 | T14 native IFP available |
T14 selection_import_t14 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -22.6688 | -1.02254 | 18 | 7 | Pose |
| Z49558975 | T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -16.978 | -0.924801 | 10 | 8 | Pose |
| Z49558975 | T03 native IFP available |
T03 selection_import_t03 |
0.760 | 1.000 | 0.313 | native_similarity | final_rank_score | -28.7896 | -1.16836 | 12 | 10 | Pose |
| Z49558975 | T19 native IFP available |
T19 selection_import_t19 |
0.750 | 1.000 | 0.285 | native_similarity | final_rank_score | -29.0037 | -1.26732 | 16 | 10 | Pose |
| Z49558975 | T18 native IFP available |
T18 selection_import_t18 |
0.738 | 1.000 | 0.253 | native_similarity | final_rank_score | -18.2129 | -0.828194 | 14 | 9 | Pose |
| Z49558975 | T16 native IFP available |
T16 selection_import_t16 |
0.714 | 1.000 | 0.184 | native_similarity | final_rank_score | -20.4088 | -1.07039 | 11 | 6 | Pose |