2 compounds in matrix
5 best compound-target hits listed
5 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 | T04 | T05 | T07 | T10 | T21 |
|---|---|---|---|---|---|---|---|---|
| NMT-TY0139 | 0.903 | 0.896 | 2 | 0.89 | 0.90 | |||
| NMT-TY0139 | 0.863 | 0.841 | 3 | 0.86 | 0.83 | 0.83 |
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-TY0139 | T21 native IFP available |
T21 selection_import_t21 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -26.7514 | -1.78251 | 11 | 11 | Pose |
| NMT-TY0139 | T10 native IFP available |
T10 selection_import_t10 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -24.0517 | -1.58326 | 13 | 12 | Pose |
| NMT-TY0139 | T04 native IFP available |
T04 selection_import_t04 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -23.3378 | -1.62124 | 10 | 6 | Pose |
| NMT-TY0139 | T05 native IFP available |
T05 selection_import_t05 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -30.7021 | -1.91109 | 14 | 6 | Pose |
| NMT-TY0139 | T07 native IFP available |
T07 selection_import_t07 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -29.0308 | -2.02036 | 10 | 7 | Pose |