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 | T05 | T07 | T08 | T10 | T11 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0775 | 0.929 | 0.895 | 7 | 0.85 | 0.83 | 0.91 | 0.91 | 0.93 | 0.92 | 0.90 |
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-TY0775 | T10 native IFP available |
T10 selection_import_t10 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -21.4331 | -1.12261 | 18 | 11 | Pose |
| NMT-TY0775 | T11 native IFP available |
T11 selection_import_t11 |
0.923 | 1.000 | 0.779 | native_similarity | final_rank_score | -22.2614 | -1.09483 | 14 | 6 | Pose |
| NMT-TY0775 | T07 native IFP available |
T07 selection_import_t07 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -31.8731 | -1.62133 | 18 | 11 | Pose |
| NMT-TY0775 | T08 native IFP available |
T08 selection_import_t08 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -31.0608 | -1.5794 | 18 | 11 | Pose |
| NMT-TY0775 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -18.0489 | -0.894267 | 10 | 7 | Pose |
| NMT-TY0775 | T03 native IFP available |
T03 selection_import_t03 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -30.7392 | -1.44318 | 17 | 9 | Pose |
| NMT-TY0775 | T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.527 | native_similarity | final_rank_score | -27.1023 | -1.32944 | 14 | 10 | Pose |