4 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 | T03 | T05 | T07 | T08 | T09 | T11 | T13 | T14 | T15 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1521553711 | 0.917 | 0.882 | 3 | 0.81 | 0.92 | 0.92 | |||||||||
| Z1521553711 | 0.903 | 0.821 | 6 | 0.82 | 0.84 | 0.77 | 0.90 | 0.73 | 0.86 | ||||||
| Z1521553711 | 0.834 | 0.789 | 2 | 0.83 | 0.75 | ||||||||||
| Z1521553711 | 0.825 | 0.825 | 1 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1521553711 | T07 native IFP available |
T07 selection_import_t07 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -25.7789 | -1.52737 | 17 | 7 | Pose |
| Z1521553711 | T08 native IFP available |
T08 selection_import_t08 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -27.1699 | -1.54324 | 17 | 8 | Pose |
| Z1521553711 | T13 native IFP available |
T13 selection_import_t13 |
0.903 | 1.000 | 0.723 | native_similarity | final_rank_score | -27.529 | -1.43894 | 16 | 8 | Pose |
| Z1521553711 | T21 native IFP available |
T21 selection_import_t21 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -24.5139 | -1.42669 | 15 | 8 | Pose |
| Z1521553711 | T09 native IFP available |
T09 selection_import_t09 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -24.3757 | -1.3018 | 17 | 6 | Pose |
| Z1521553711 | T14 native IFP available |
T14 selection_import_t14 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -20.1761 | -1.0811 | 10 | 6 | Pose |
| Z1521553711 | T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.499 | native_similarity | final_rank_score | -28.6501 | -1.41536 | 13 | 6 | Pose |
| Z1521553711 | T03 native IFP available |
T03 selection_import_t03 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -24.6443 | -1.27088 | 14 | 8 | Pose |
| Z1521553711 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -21.6805 | -1.27478 | 16 | 3 | Pose |
| Z1521553711 | T11 native IFP available |
T11 selection_import_t11 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -22.7938 | -1.1529 | 17 | 7 | Pose |
| Z1521553711 | T15 native IFP available |
T15 selection_import_t15 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -21.0002 | -1.1487 | 11 | 6 | Pose |
| Z1521553711 | T17 native IFP available |
T17 selection_import_t17 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -20.8917 | -1.1889 | 14 | 6 | Pose |