1 compounds in matrix
8 best compound-target hits listed
8 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 | T01 | T02 | T03 | T05 | T06 | T09 | T10 | T12 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Z20229393 | 0.880 | 0.812 | 8 | 0.77 | 0.78 | 0.81 | 0.83 | 0.83 | 0.77 | 0.83 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z20229393 | T12 native IFP available |
T12 selection_import_t12 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -26.8659 | -1.17081 | 15 | 9 | Pose |
| Z20229393 | T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -32.3799 | -1.35937 | 11 | 4 | Pose |
| Z20229393 | T10 native IFP available |
T10 selection_import_t10 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -22.8536 | -1.01577 | 15 | 10 | Pose |
| Z20229393 | T06 native IFP available |
T06 selection_import_t06 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -23.8653 | -1.01592 | 17 | 1 | Pose |
| Z20229393 | T03 native IFP available |
T03 selection_import_t03 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -27.2383 | -1.18634 | 13 | 3 | Pose |
| Z20229393 | T02 native IFP available |
T02 selection_import_t02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -25.194 | -1.09591 | 16 | 3 | Pose |
| Z20229393 | T01 native IFP available |
T01 selection_import_t01 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -25.2406 | -1.09043 | 15 | 2 | Pose |
| Z20229393 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -27.8753 | -1.18196 | 15 | 4 | Pose |