2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56765335 | T12 native IFP available |
T12 selection_import_t12 |
0.935 | 1.000 | 0.814 | native_similarity | final_rank_score | -30.328 | -1.11523 | 16 | 14 | Pose |
| Z56765335 | T21 native IFP available |
T21 selection_import_t21 |
0.902 | 1.000 | 0.720 | native_similarity | final_rank_score | -22.4375 | -0.914601 | 15 | 9 | Pose |
| Z56765335 | T05 native IFP available |
T05 selection_import_t05 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -25.0914 | -1.05774 | 15 | 8 | Pose |
| Z56765335 | T07 native IFP available |
T07 selection_import_t07 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -25.8264 | -1.13873 | 18 | 7 | Pose |
| Z56765335 | T03 native IFP available |
T03 selection_import_t03 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -25.6366 | -0.954005 | 16 | 5 | Pose |
| Z56765335 | T22 native IFP available |
T22 selection_import_t22 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -27.8624 | -1.11435 | 18 | 7 | Pose |
| Z56765335 | T14 native IFP available |
T14 selection_import_t14 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -21.8999 | -0.813135 | 13 | 4 | Pose |
| Z56765335 | T17 native IFP available |
T17 selection_import_t17 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -23.2531 | -0.815998 | 16 | 3 | Pose |
| Z56765335 | T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -26.424 | -1.20032 | 20 | 8 | Pose |