2 compounds in matrix
11 best compound-target hits listed
11 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56574044 | T17 native IFP available |
T17 selection_import_t17 |
0.891 | 1.000 | 0.689 | native_similarity | final_rank_score | -20.3873 | -0.681281 | 19 | 6 | Pose |
| Z56574044 | T22 native IFP available |
T22 selection_import_t22 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -29.1505 | -0.873778 | 21 | 12 | Pose |
| Z56574044 | T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -25.0673 | -0.810999 | 20 | 1 | Pose |
| Z56574044 | T11 native IFP available |
T11 selection_import_t11 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -19.5183 | -0.696051 | 13 | 5 | Pose |
| Z56574044 | T10 native IFP available |
T10 selection_import_t10 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -19.1628 | -0.731554 | 12 | 12 | Pose |
| Z56574044 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -17.2553 | -0.535214 | 9 | 4 | Pose |
| Z56574044 | T14 native IFP available |
T14 selection_import_t14 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -21.0256 | -0.65471 | 17 | 6 | Pose |
| Z56574044 | T07 native IFP available |
T07 selection_import_t07 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -28.254 | -0.896433 | 14 | 2 | Pose |
| Z56574044 | T09 native IFP available |
T09 selection_import_t09 |
0.790 | 1.000 | 0.399 | native_similarity | final_rank_score | -25.164 | -0.750608 | 18 | 4 | Pose |
| Z56574044 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -19.7467 | -0.720113 | 14 | 6 | Pose |
| Z56574044 | T19 native IFP available |
T19 selection_import_t19 |
0.708 | 1.000 | 0.167 | native_similarity | final_rank_score | -28.2135 | -0.886001 | 22 | 6 | Pose |