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 | T03 | T08 | T10 | T12 | T17 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275022778 | 0.911 | 0.852 | 8 | 0.83 | 0.81 | 0.85 | 0.91 | 0.91 | 0.79 | 0.85 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275022778 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -29.2802 | -0.939961 | 18 | 7 | Pose |
| Z275022778 | T17 native IFP available |
T17 selection_import_t17 |
0.906 | 1.000 | 0.732 | native_similarity | final_rank_score | -21.1612 | -0.715929 | 20 | 2 | Pose |
| Z275022778 | T22 native IFP available |
T22 selection_import_t22 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -34.6908 | -1.16321 | 20 | 10 | Pose |
| Z275022778 | T21 native IFP available |
T21 selection_import_t21 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -25.6964 | -0.842731 | 15 | 10 | Pose |
| Z275022778 | T10 native IFP available |
T10 selection_import_t10 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -27.4987 | -0.777983 | 14 | 11 | Pose |
| Z275022778 | T03 native IFP available |
T03 selection_import_t03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -26.5077 | -0.865717 | 14 | 3 | Pose |
| Z275022778 | T08 native IFP available |
T08 selection_import_t08 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -31.7644 | -1.05016 | 15 | 7 | Pose |
| Z275022778 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -23.1971 | -0.697704 | 11 | 7 | Pose |