1 compounds in matrix
7 best compound-target hits listed
7 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 | T06 | T11 | T13 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z56849599 | 0.935 | 0.851 | 7 | 0.85 | 0.82 | 0.88 | 0.94 | 0.75 | 0.92 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56849599 | T13 native IFP available |
T13 selection_import_t13 |
0.935 | 1.000 | 0.816 | native_similarity | final_rank_score | -28.3885 | -1.03745 | 19 | 10 | Pose |
| Z56849599 | T21 native IFP available |
T21 selection_import_t21 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -25.3788 | -0.903342 | 17 | 7 | Pose |
| Z56849599 | T11 native IFP available |
T11 selection_import_t11 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -21.989 | -0.876448 | 15 | 3 | Pose |
| Z56849599 | T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -27.6842 | -0.977124 | 17 | 2 | Pose |
| Z56849599 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -23.8593 | -0.905331 | 17 | 0 | Pose |
| Z56849599 | T22 native IFP available |
T22 selection_import_t22 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -28.9394 | -1.22165 | 19 | 10 | Pose |
| Z56849599 | T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -37.842 | -1.32864 | 20 | 5 | Pose |