4 compounds in matrix
11 best compound-target hits listed
11 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49558969 | T21 native IFP available |
T21 selection_import_t21 |
0.934 | 1.000 | 0.812 | native_similarity | final_rank_score | -18.7061 | -0.990357 | 15 | 10 | Pose |
| Z49558969 | T10 native IFP available |
T10 selection_import_t10 |
0.921 | 1.000 | 0.774 | native_similarity | final_rank_score | -27.1845 | -0.972117 | 18 | 9 | Pose |
| Z49558969 | T13 native IFP available |
T13 selection_import_t13 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -16.8876 | -1.10281 | 18 | 10 | Pose |
| Z49558969 | T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -25.9386 | -1.17492 | 17 | 10 | Pose |
| Z49558969 | T07 native IFP available |
T07 selection_import_t07 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -23.1734 | -1.23808 | 12 | 6 | Pose |
| Z49558969 | T22 native IFP available |
T22 selection_import_t22 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -26.0896 | -1.22416 | 20 | 8 | Pose |
| Z49558969 | T20 native IFP available |
T20 selection_import_t20 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -14.9858 | -0.851376 | 8 | 5 | Pose |
| Z49558969 | T05 native IFP available |
T05 selection_import_t05 |
0.782 | 1.000 | 0.376 | native_similarity | final_rank_score | -27.0171 | -1.12288 | 13 | 8 | Pose |
| Z49558969 | T14 native IFP available |
T14 selection_import_t14 |
0.739 | 1.000 | 0.255 | native_similarity | final_rank_score | -22.054 | -1.001 | 11 | 7 | Pose |
| Z49558969 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -26.855 | -1.06492 | 12 | 5 | Pose |
| Z49558969 | T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -31.9655 | -1.30499 | 18 | 7 | Pose |