1 compounds in matrix
4 best compound-target hits listed
4 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 | T10 | T16 | T17 | T22 |
|---|---|---|---|---|---|---|---|
| Z31413736 | 0.929 | 0.827 | 4 | 0.93 | 0.73 | 0.76 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31413736 | T10 native IFP available |
T10 selection_import_t10 |
0.929 | 1.000 | 0.798 | native_similarity | final_rank_score | -19.9183 | -0.986819 | 16 | 14 | Pose |
| Z31413736 | T22 native IFP available |
T22 selection_import_t22 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -26.7416 | -1.4208 | 21 | 11 | Pose |
| Z31413736 | T17 native IFP available |
T17 selection_import_t17 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -20.7072 | -0.977976 | 17 | 7 | Pose |
| Z31413736 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -22.6809 | -1.00117 | 13 | 7 | Pose |