1 compounds in matrix
5 best compound-target hits listed
5 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 | T11 | T16 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|
| Z133716394 | 0.952 | 0.878 | 5 | 0.95 | 0.87 | 0.73 | 0.93 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z133716394 | T10 native IFP available |
T10 selection_import_t10 |
0.952 | 1.000 | 0.863 | native_similarity | final_rank_score | -25.6128 | -1.1776 | 15 | 13 | Pose |
| Z133716394 | T21 native IFP available |
T21 selection_import_t21 |
0.929 | 1.000 | 0.798 | native_similarity | final_rank_score | -25.8274 | -1.19197 | 17 | 11 | Pose |
| Z133716394 | T22 native IFP available |
T22 selection_import_t22 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -34.2943 | -1.63301 | 21 | 11 | Pose |
| Z133716394 | T11 native IFP available |
T11 selection_import_t11 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -26.5253 | -1.18606 | 17 | 4 | Pose |
| Z133716394 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -23.9906 | -1.07153 | 13 | 6 | Pose |