2 compounds in matrix
15 best compound-target hits listed
15 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z68347496 | T21 native IFP available |
T21 selection_import_t21 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -28.5624 | -0.901 | 17 | 12 | Pose |
| Z68347496 | T10 native IFP available |
T10 selection_import_t10 |
0.929 | 1.000 | 0.798 | native_similarity | final_rank_score | -23.3554 | -0.843929 | 16 | 14 | Pose |
| Z68347496 | T22 native IFP available |
T22 selection_import_t22 |
0.925 | 1.000 | 0.784 | native_similarity | final_rank_score | -35.1918 | -1.36608 | 19 | 12 | Pose |
| Z68347496 | T07 native IFP available |
T07 selection_import_t07 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -43.7879 | -1.38782 | 19 | 9 | Pose |
| Z68347496 | T08 native IFP available |
T08 selection_import_t08 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -41.1595 | -1.32572 | 19 | 11 | Pose |
| Z68347496 | T06 native IFP available |
T06 selection_import_t06 |
0.900 | 1.000 | 0.714 | native_similarity | final_rank_score | -22.4366 | -0.846568 | 19 | 9 | Pose |
| Z68347496 | T11 native IFP available |
T11 selection_import_t11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -27.1145 | -0.866284 | 17 | 5 | Pose |
| Z68347496 | T04 native IFP available |
T04 selection_import_t04 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -24.1066 | -0.884139 | 12 | 4 | Pose |
| Z68347496 | T09 native IFP available |
T09 selection_import_t09 |
0.827 | 1.000 | 0.504 | native_similarity | final_rank_score | -30.1896 | -0.86851 | 19 | 8 | Pose |
| Z68347496 | T14 native IFP available |
T14 selection_import_t14 |
0.818 | 1.000 | 0.480 | native_similarity | final_rank_score | -27.284 | -0.850102 | 14 | 9 | Pose |
| Z68347496 | T19 native IFP available |
T19 selection_import_t19 |
0.802 | 1.000 | 0.435 | native_similarity | final_rank_score | -34.3256 | -1.0689 | 13 | 10 | Pose |
| Z68347496 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -24.5919 | -0.708586 | 14 | 8 | Pose |
| Z68347496 | T17 native IFP available |
T17 selection_import_t17 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -23.7085 | -0.795751 | 19 | 6 | Pose |
| Z68347496 | T15 native IFP available |
T15 selection_import_t15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -27.3268 | -0.791858 | 16 | 6 | Pose |
| Z68347496 | T03 native IFP available |
T03 selection_import_t03 |
0.747 | 1.000 | 0.277 | native_similarity | final_rank_score | -21.4571 | -0.890481 | 12 | 10 | Pose |