1 compounds in matrix
5 best compound-target hits listed
5 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 | T12 | T17 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|
| Z19869575 | 0.937 | 0.831 | 5 | 0.80 | 0.94 | 0.92 | 0.76 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19869575 | T12 native IFP available |
T12 selection_import_t12 |
0.937 | 1.000 | 0.820 | native_similarity | final_rank_score | -29.0561 | -0.923231 | 16 | 9 | Pose |
| Z19869575 | T17 native IFP available |
T17 selection_import_t17 |
0.920 | 1.000 | 0.772 | native_similarity | final_rank_score | -21.7618 | -0.721287 | 16 | 2 | Pose |
| Z19869575 | T03 native IFP available |
T03 selection_import_t03 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -30.4983 | -0.986254 | 12 | 3 | Pose |
| Z19869575 | T18 native IFP available |
T18 selection_import_t18 |
0.763 | 1.000 | 0.324 | native_similarity | final_rank_score | -21.2695 | -0.718939 | 18 | 5 | Pose |
| Z19869575 | T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.234 | native_similarity | final_rank_score | -32.7142 | -1.07491 | 21 | 3 | Pose |