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 | T01 | T09 | T10 | T12 | T16 | T17 |
|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0670 | 0.911 | 0.830 | 6 | 0.76 | 0.83 | 0.86 | 0.91 | 0.83 | 0.79 |
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-TY0670 | T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -31.6463 | -1.11837 | 18 | 11 | Pose |
| NMT-TY0670 | T10 native IFP available |
T10 selection_import_t10 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -21.1816 | -0.824041 | 16 | 12 | Pose |
| NMT-TY0670 | T09 native IFP available |
T09 selection_import_t09 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -26.3743 | -0.873053 | 21 | 7 | Pose |
| NMT-TY0670 | T16 native IFP available |
T16 selection_import_t16 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -21.205 | -0.757969 | 13 | 6 | Pose |
| NMT-TY0670 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -22.898 | -0.767024 | 19 | 8 | Pose |
| NMT-TY0670 | T01 native IFP available |
T01 selection_import_t01 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -20.012 | -0.8633 | 12 | 6 | Pose |