2 compounds in matrix
13 best compound-target hits listed
13 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49549408 | T10 native IFP available |
T10 selection_import_t10 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -25.5076 | -1.45975 | 13 | 10 | Pose |
| Z49549408 | T13 native IFP available |
T13 selection_import_t13 |
0.863 | 1.000 | 0.607 | native_similarity | final_rank_score | -27.2831 | -1.69221 | 18 | 9 | Pose |
| Z49549408 | T01 native IFP available |
T01 selection_import_t01 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -20.6775 | -1.36652 | 16 | 7 | Pose |
| Z49549408 | T21 native IFP available |
T21 selection_import_t21 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -23.0255 | -1.28583 | 14 | 8 | Pose |
| Z49549408 | T04 native IFP available |
T04 selection_import_t04 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -22.3757 | -1.31937 | 12 | 8 | Pose |
| Z49549408 | T11 native IFP available |
T11 selection_import_t11 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -21.824 | -1.25917 | 11 | 6 | Pose |
| Z49549408 | T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -28.8386 | -1.79613 | 12 | 13 | Pose |
| Z49549408 | T07 native IFP available |
T07 selection_import_t07 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -32.786 | -2.09147 | 11 | 13 | Pose |
| Z49549408 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -21.767 | -1.38191 | 13 | 5 | Pose |
| Z49549408 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -14.7248 | -1.11219 | 13 | 10 | Pose |
| Z49549408 | T15 native IFP available |
T15 selection_import_t15 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -21.0928 | -1.23753 | 14 | 5 | Pose |
| Z49549408 | T03 native IFP available |
T03 selection_import_t03 |
0.738 | 1.000 | 0.250 | native_similarity | final_rank_score | -21.6428 | -1.46812 | 10 | 9 | Pose |
| Z49549408 | T17 native IFP available |
T17 selection_import_t17 |
0.710 | 1.000 | 0.173 | native_similarity | final_rank_score | -10.6357 | -1.20883 | 14 | 9 | Pose |