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 | T03 | T06 | T08 | T10 | T13 | T14 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Z18586609 | 0.941 | 0.857 | 8 | 0.83 | 0.81 | 0.84 | 0.94 | 0.85 | 0.77 | 0.92 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z18586609 | T10 native IFP available |
T10 selection_import_t10 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -23.1969 | -1.03556 | 18 | 12 | Pose |
| Z18586609 | T17 native IFP available |
T17 selection_import_t17 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -20.9573 | -0.806499 | 17 | 5 | Pose |
| Z18586609 | T21 native IFP available |
T21 selection_import_t21 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -24.8709 | -0.939335 | 14 | 8 | Pose |
| Z18586609 | T13 native IFP available |
T13 selection_import_t13 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -25.3626 | -1.02096 | 17 | 7 | Pose |
| Z18586609 | T08 native IFP available |
T08 selection_import_t08 |
0.844 | 1.000 | 0.556 | native_similarity | final_rank_score | -27.3548 | -1.10999 | 17 | 4 | Pose |
| Z18586609 | T03 native IFP available |
T03 selection_import_t03 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -17.4477 | -0.945349 | 16 | 4 | Pose |
| Z18586609 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -16.278 | -0.828598 | 16 | 2 | Pose |
| Z18586609 | T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -19.7943 | -0.835591 | 12 | 5 | Pose |