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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44856621 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -15.873 | -0.571051 | 11 | 3 | Pose |
| Z44856621 | T03 native IFP available |
T03 selection_import_t03 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -28.4321 | -0.799558 | 22 | 3 | Pose |
| Z44856621 | T17 native IFP available |
T17 selection_import_t17 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -24.7951 | -0.828298 | 21 | 9 | Pose |
| Z44856621 | T09 native IFP available |
T09 selection_import_t09 |
0.877 | 1.000 | 0.650 | native_similarity | final_rank_score | -26.4916 | -0.764681 | 18 | 2 | Pose |
| Z44856621 | T07 native IFP available |
T07 selection_import_t07 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -26.5386 | -0.902398 | 18 | 2 | Pose |
| Z44856621 | T11 native IFP available |
T11 selection_import_t11 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -19.6982 | -0.699678 | 22 | 3 | Pose |
| Z44856621 | T08 native IFP available |
T08 selection_import_t08 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -33.2402 | -0.938775 | 16 | 6 | Pose |
| Z44856621 | T02 native IFP available |
T02 selection_import_t02 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -25.1457 | -0.756025 | 19 | 2 | Pose |
| Z44856621 | T15 native IFP available |
T15 selection_import_t15 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -26.832 | -0.715677 | 18 | 8 | Pose |