1 compounds in matrix
10 best compound-target hits listed
10 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 | T02 | T03 | T07 | T09 | T10 | T12 | T13 | T17 | T19 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56826892 | 0.911 | 0.833 | 10 | 0.81 | 0.86 | 0.83 | 0.82 | 0.91 | 0.86 | 0.84 | 0.75 | 0.75 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56826892 | T10 native IFP available |
T10 selection_import_t10 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -21.3119 | -0.764934 | 17 | 5 | Pose |
| Z56826892 | T22 native IFP available |
T22 selection_import_t22 |
0.902 | 1.000 | 0.721 | native_similarity | final_rank_score | -31.8476 | -1.06645 | 23 | 11 | Pose |
| Z56826892 | T03 native IFP available |
T03 selection_import_t03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -25.661 | -0.863559 | 17 | 1 | Pose |
| Z56826892 | T12 native IFP available |
T12 selection_import_t12 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -19.3746 | -0.865635 | 17 | 4 | Pose |
| Z56826892 | T13 native IFP available |
T13 selection_import_t13 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -19.1684 | -0.904736 | 18 | 10 | Pose |
| Z56826892 | T07 native IFP available |
T07 selection_import_t07 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -31.9315 | -1.16168 | 18 | 6 | Pose |
| Z56826892 | T09 native IFP available |
T09 selection_import_t09 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -22.7513 | -0.914653 | 18 | 6 | Pose |
| Z56826892 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -21.085 | -0.830365 | 19 | 1 | Pose |
| Z56826892 | T17 native IFP available |
T17 selection_import_t17 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -22.806 | -0.821603 | 20 | 3 | Pose |
| Z56826892 | T19 native IFP available |
T19 selection_import_t19 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -58.3646 | -1.17716 | 17 | 6 | Pose |