1 compounds in matrix
6 best compound-target hits listed
6 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 | T05 | T09 | T10 | T16 | T17 | T19 |
|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0645 | 0.945 | 0.812 | 6 | 0.87 | 0.80 | 0.95 | 0.76 | 0.75 | 0.75 |
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-TY0645 | T10 native IFP available |
T10 selection_import_t10 |
0.945 | 1.000 | 0.843 | native_similarity | final_rank_score | -14.4763 | -0.696138 | 16 | 16 | Pose |
| NMT-TY0645 | T05 native IFP available |
T05 selection_import_t05 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -29.3038 | -0.824993 | 17 | 8 | Pose |
| NMT-TY0645 | T09 native IFP available |
T09 selection_import_t09 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -26.2094 | -0.763427 | 19 | 9 | Pose |
| NMT-TY0645 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -24.1163 | -0.737645 | 16 | 16 | Pose |
| NMT-TY0645 | T19 native IFP available |
T19 selection_import_t19 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -25.3809 | -0.921957 | 22 | 11 | Pose |
| NMT-TY0645 | T17 native IFP available |
T17 selection_import_t17 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -20.9923 | -0.663334 | 20 | 12 | Pose |