1 compounds in matrix
8 best compound-target hits listed
8 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.
| Compound | Best | Mean | Targets | T01 | T02 | T03 | T07 | T15 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1889837352 | 0.892 | 0.817 | 8 | 0.86 | 0.83 | 0.87 | 0.89 | 0.79 | 0.75 | 0.77 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1889837352 | T07 native IFP available |
T07 selection_import_t07 |
0.892 | 1.000 | 0.693 | native_similarity | final_rank_score | -30.3221 | -0.897491 | 17 | 7 | Pose |
| Z1889837352 | T03 native IFP available |
T03 selection_import_t03 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -22.9192 | -0.750888 | 18 | 4 | Pose |
| Z1889837352 | T01 native IFP available |
T01 selection_import_t01 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -24.7716 | -0.726438 | 17 | 3 | Pose |
| Z1889837352 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -24.8595 | -0.763306 | 18 | 2 | Pose |
| Z1889837352 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -24.8734 | -0.702076 | 16 | 6 | Pose |
| Z1889837352 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -20.0515 | -0.584516 | 14 | 3 | Pose |
| Z1889837352 | T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -17.9266 | -0.537129 | 11 | 4 | Pose |
| Z1889837352 | T17 native IFP available |
T17 selection_import_t17 |
0.752 | 1.000 | 0.292 | native_similarity | final_rank_score | -20.2398 | -0.66271 | 19 | 6 | Pose |