1 compounds in matrix
12 best compound-target hits listed
12 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 | T07 | T08 | T09 | T10 | T13 | T14 | T17 | T18 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z426369012 | 0.951 | 0.827 | 12 | 0.80 | 0.89 | 0.84 | 0.78 | 0.95 | 0.86 | 0.78 | 0.75 | 0.76 | 0.73 | 0.92 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z426369012 | T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -23.9116 | -0.913163 | 18 | 13 | Pose |
| Z426369012 | T21 native IFP available |
T21 selection_import_t21 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -24.9454 | -0.894916 | 16 | 11 | Pose |
| Z426369012 | T07 native IFP available |
T07 selection_import_t07 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -32.4734 | -1.0946 | 16 | 8 | Pose |
| Z426369012 | T13 native IFP available |
T13 selection_import_t13 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -25.668 | -0.981282 | 19 | 4 | Pose |
| Z426369012 | T22 native IFP available |
T22 selection_import_t22 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -33.0977 | -1.09269 | 20 | 16 | Pose |
| Z426369012 | T08 native IFP available |
T08 selection_import_t08 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -32.7603 | -1.16107 | 17 | 7 | Pose |
| Z426369012 | T02 native IFP available |
T02 selection_import_t02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -25.6438 | -0.895592 | 17 | 4 | Pose |
| Z426369012 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -13.6074 | -0.787817 | 13 | 6 | Pose |
| Z426369012 | T09 native IFP available |
T09 selection_import_t09 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -26.4179 | -0.891831 | 16 | 4 | Pose |
| Z426369012 | T18 native IFP available |
T18 selection_import_t18 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -20.0537 | -0.81951 | 14 | 7 | Pose |
| Z426369012 | T17 native IFP available |
T17 selection_import_t17 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -24.2283 | -0.876647 | 18 | 4 | Pose |
| Z426369012 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -31.929 | -1.06745 | 19 | 6 | Pose |