2 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 | T03 | T05 | T09 | T11 | T12 | T16 | T17 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1521554012 | 0.964 | 0.834 | 8 | 0.76 | 0.83 | 0.78 | 0.96 | 0.75 | 0.85 | 0.80 | 0.94 | ||
| Z1521554012 | 0.847 | 0.808 | 2 | 0.85 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1521554012 | T12 native IFP available |
T12 selection_import_t12 |
0.964 | 1.000 | 0.896 | native_similarity | final_rank_score | -22.5162 | -0.987943 | 17 | 16 | Pose |
| Z1521554012 | T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -28.8526 | -1.06427 | 18 | 14 | Pose |
| Z1521554012 | T17 native IFP available |
T17 selection_import_t17 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -23.7896 | -0.889484 | 14 | 6 | Pose |
| Z1521554012 | T11 native IFP available |
T11 selection_import_t11 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -17.916 | -0.870766 | 17 | 7 | Pose |
| Z1521554012 | T05 native IFP available |
T05 selection_import_t05 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -27.1024 | -1.07597 | 11 | 8 | Pose |
| Z1521554012 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -19.032 | -0.751854 | 13 | 5 | Pose |
| Z1521554012 | T09 native IFP available |
T09 selection_import_t09 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -24.9126 | -0.929171 | 15 | 3 | Pose |
| Z1521554012 | T20 native IFP available |
T20 selection_import_t20 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -16.4239 | -0.721134 | 10 | 7 | Pose |
| Z1521554012 | T03 native IFP available |
T03 selection_import_t03 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -24.1315 | -0.951393 | 14 | 3 | Pose |
| Z1521554012 | T16 native IFP available |
T16 selection_import_t16 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -22.2631 | -0.880563 | 13 | 5 | Pose |