1 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.
| Compound | Best | Mean | Targets | T01 | T02 | T03 | T08 | T09 | T11 | T14 | T15 | T16 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56071560 | 0.945 | 0.829 | 11 | 0.82 | 0.83 | 0.80 | 0.85 | 0.79 | 0.90 | 0.76 | 0.82 | 0.81 | 0.78 | 0.94 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56071560 | T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -23.8511 | -0.744179 | 18 | 8 | Pose |
| Z56071560 | T11 native IFP available |
T11 selection_import_t11 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -23.4523 | -0.734809 | 15 | 5 | Pose |
| Z56071560 | T08 native IFP available |
T08 selection_import_t08 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -32.0683 | -0.860678 | 18 | 3 | Pose |
| Z56071560 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -28.0903 | -0.713983 | 18 | 2 | Pose |
| Z56071560 | T01 native IFP available |
T01 selection_import_t01 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -27.8068 | -0.704842 | 17 | 2 | Pose |
| Z56071560 | T15 native IFP available |
T15 selection_import_t15 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -22.113 | -0.65572 | 18 | 7 | Pose |
| Z56071560 | T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -22.1086 | -0.645289 | 18 | 3 | Pose |
| Z56071560 | T03 native IFP available |
T03 selection_import_t03 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -19.3978 | -0.753862 | 12 | 4 | Pose |
| Z56071560 | T09 native IFP available |
T09 selection_import_t09 |
0.792 | 1.000 | 0.406 | native_similarity | final_rank_score | -23.3734 | -0.786127 | 17 | 7 | Pose |
| Z56071560 | T17 native IFP available |
T17 selection_import_t17 |
0.781 | 1.000 | 0.375 | native_similarity | final_rank_score | -25.8742 | -0.679026 | 21 | 9 | Pose |
| Z56071560 | T14 native IFP available |
T14 selection_import_t14 |
0.759 | 1.000 | 0.312 | native_similarity | final_rank_score | -26.282 | -0.722302 | 17 | 8 | Pose |