1 compounds in matrix
9 best compound-target hits listed
9 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 | T06 | T09 | T11 | T13 | T17 | T18 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56821488 | 0.932 | 0.827 | 9 | 0.82 | 0.81 | 0.78 | 0.92 | 0.79 | 0.81 | 0.73 | 0.93 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56821488 | T21 native IFP available |
T21 selection_import_t21 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -24.9089 | -0.957168 | 18 | 7 | Pose |
| Z56821488 | T13 native IFP available |
T13 selection_import_t13 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -25.0402 | -0.966454 | 18 | 8 | Pose |
| Z56821488 | T22 native IFP available |
T22 selection_import_t22 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -28.6945 | -1.15162 | 21 | 10 | Pose |
| Z56821488 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -14.8348 | -0.843441 | 17 | 1 | Pose |
| Z56821488 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -20.7231 | -0.738634 | 15 | 7 | Pose |
| Z56821488 | T09 native IFP available |
T09 selection_import_t09 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -22.7415 | -0.936292 | 16 | 2 | Pose |
| Z56821488 | T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -14.9745 | -0.771845 | 18 | 2 | Pose |
| Z56821488 | T11 native IFP available |
T11 selection_import_t11 |
0.781 | 1.000 | 0.375 | native_similarity | final_rank_score | -19.6322 | -0.921866 | 16 | 4 | Pose |
| Z56821488 | T19 native IFP available |
T19 selection_import_t19 |
0.734 | 1.000 | 0.240 | native_similarity | final_rank_score | -30.5126 | -1.13446 | 18 | 5 | Pose |