1 compounds in matrix
7 best compound-target hits listed
7 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 | T09 | T11 | T12 | T16 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0475 | 0.963 | 0.860 | 7 | 0.90 | 0.76 | 0.89 | 0.96 | 0.76 | 0.79 | 0.96 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0475 | T21 native IFP available |
T21 selection_import_t21 |
0.963 | 1.000 | 0.895 | native_similarity | final_rank_score | -21.3663 | -0.958639 | 17 | 14 | Pose |
| NMT-TY0475 | T12 native IFP available |
T12 selection_import_t12 |
0.956 | 1.000 | 0.874 | native_similarity | final_rank_score | -29.8786 | -1.29388 | 16 | 15 | Pose |
| NMT-TY0475 | T03 native IFP available |
T03 selection_import_t03 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -27.9108 | -1.16898 | 16 | 8 | Pose |
| NMT-TY0475 | T11 native IFP available |
T11 selection_import_t11 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -22.8135 | -0.97224 | 14 | 7 | Pose |
| NMT-TY0475 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -22.2423 | -0.958142 | 14 | 7 | Pose |
| NMT-TY0475 | T09 native IFP available |
T09 selection_import_t09 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -25.8441 | -1.04949 | 14 | 13 | Pose |
| NMT-TY0475 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -22.3849 | -0.931297 | 16 | 5 | Pose |