1 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 | T01 | T06 | T09 | T10 | T11 | T14 | T17 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z237995644 | 0.894 | 0.814 | 10 | 0.83 | 0.82 | 0.76 | 0.86 | 0.88 | 0.78 | 0.71 | 0.73 | 0.89 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z237995644 | T21 native IFP available |
T21 selection_import_t21 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -26.7502 | -0.921936 | 14 | 11 | Pose |
| Z237995644 | T22 native IFP available |
T22 selection_import_t22 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -27.9313 | -1.03726 | 24 | 6 | Pose |
| Z237995644 | T11 native IFP available |
T11 selection_import_t11 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -23.4199 | -0.879028 | 16 | 4 | Pose |
| Z237995644 | T10 native IFP available |
T10 selection_import_t10 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -27.8762 | -1.00805 | 17 | 7 | Pose |
| Z237995644 | T01 native IFP available |
T01 selection_import_t01 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -23.9498 | -0.872435 | 17 | 5 | Pose |
| Z237995644 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -21.6104 | -0.751969 | 17 | 1 | Pose |
| Z237995644 | T14 native IFP available |
T14 selection_import_t14 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -21.5097 | -0.753229 | 11 | 4 | Pose |
| Z237995644 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -24.9612 | -0.879713 | 14 | 3 | Pose |
| Z237995644 | T19 native IFP available |
T19 selection_import_t19 |
0.726 | 1.000 | 0.216 | native_similarity | final_rank_score | -31.5572 | -1.08062 | 18 | 7 | Pose |
| Z237995644 | T17 native IFP available |
T17 selection_import_t17 |
0.710 | 1.000 | 0.173 | native_similarity | final_rank_score | -24.4998 | -0.752765 | 14 | 5 | Pose |