4 compounds in matrix
10 best compound-target hits listed
10 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 | T02 | T03 | T07 | T09 | T11 | T14 | T15 | T16 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2786555116 | 0.900 | 0.849 | 3 | 0.90 | 0.89 | 0.76 | |||||||
| Z2786555116 | 0.892 | 0.892 | 1 | 0.89 | |||||||||
| Z2786555116 | 0.868 | 0.868 | 1 | 0.87 | |||||||||
| Z2786555116 | 0.826 | 0.765 | 5 | 0.83 | 0.74 | 0.77 | 0.70 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2786555116 | T03 native IFP available |
T03 selection_import_t03 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -26.6523 | -0.954123 | 17 | 3 | Pose |
| Z2786555116 | T02 native IFP available |
T02 selection_import_t02 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -23.6189 | -0.854714 | 20 | 3 | Pose |
| Z2786555116 | T09 native IFP available |
T09 selection_import_t09 |
0.890 | 1.000 | 0.684 | native_similarity | final_rank_score | -24.4846 | -0.89371 | 19 | 3 | Pose |
| Z2786555116 | T11 native IFP available |
T11 selection_import_t11 |
0.868 | 1.000 | 0.623 | native_similarity | final_rank_score | -21.6493 | -0.798766 | 11 | 5 | Pose |
| Z2786555116 | T07 native IFP available |
T07 selection_import_t07 |
0.826 | 1.000 | 0.501 | native_similarity | final_rank_score | -30.6934 | -1.02396 | 18 | 6 | Pose |
| Z2786555116 | T20 native IFP available |
T20 selection_import_t20 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -17.191 | -0.633588 | 7 | 6 | Pose |
| Z2786555116 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -23.1853 | -0.849058 | 15 | 6 | Pose |
| Z2786555116 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -26.9863 | -0.919186 | 16 | 9 | Pose |
| Z2786555116 | T14 native IFP available |
T14 selection_import_t14 |
0.743 | 1.000 | 0.265 | native_similarity | final_rank_score | -20.982 | -0.772271 | 9 | 5 | Pose |
| Z2786555116 | T19 native IFP available |
T19 selection_import_t19 |
0.702 | 1.000 | 0.148 | native_similarity | final_rank_score | -32.9274 | -1.13624 | 20 | 4 | Pose |