1 compounds in matrix
6 best compound-target hits listed
6 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 | T13 | T16 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z30002754 | 0.882 | 0.813 | 6 | 0.82 | 0.88 | 0.73 | 0.78 | 0.83 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30002754 | T13 native IFP available |
T13 selection_import_t13 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -22.9166 | -0.842318 | 21 | 9 | Pose |
| Z30002754 | T22 native IFP available |
T22 selection_import_t22 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -30.2807 | -0.916375 | 20 | 9 | Pose |
| Z30002754 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -22.9727 | -0.611683 | 10 | 4 | Pose |
| Z30002754 | T03 native IFP available |
T03 selection_import_t03 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -29.7104 | -0.842361 | 17 | 4 | Pose |
| Z30002754 | T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -21.432 | -0.665402 | 12 | 3 | Pose |
| Z30002754 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -21.4925 | -0.6619 | 13 | 5 | Pose |