1 compounds in matrix
9 best compound-target hits listed
9 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 | T02 | T05 | T06 | T09 | T10 | T15 | T16 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0927 | 0.939 | 0.825 | 9 | 0.77 | 0.78 | 0.81 | 0.89 | 0.77 | 0.86 | 0.80 | 0.80 | 0.94 |
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-TY0927 | T21 native IFP available |
T21 selection_import_t21 |
0.939 | 1.000 | 0.825 | native_similarity | final_rank_score | -25.6474 | -1.17246 | 17 | 10 | Pose |
| NMT-TY0927 | T06 native IFP available |
T06 selection_import_t06 |
0.890 | 1.000 | 0.684 | native_similarity | final_rank_score | -25.6189 | -1.2063 | 19 | 8 | Pose |
| NMT-TY0927 | T10 native IFP available |
T10 selection_import_t10 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -22.541 | -1.17853 | 12 | 16 | Pose |
| NMT-TY0927 | T05 native IFP available |
T05 selection_import_t05 |
0.809 | 1.000 | 0.455 | native_similarity | final_rank_score | -30.2038 | -1.34511 | 11 | 9 | Pose |
| NMT-TY0927 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -26.3824 | -1.19467 | 12 | 10 | Pose |
| NMT-TY0927 | T16 native IFP available |
T16 selection_import_t16 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -21.6821 | -1.08565 | 10 | 10 | Pose |
| NMT-TY0927 | T02 native IFP available |
T02 selection_import_t02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -26.3897 | -1.25312 | 14 | 6 | Pose |
| NMT-TY0927 | T01 native IFP available |
T01 selection_import_t01 |
0.775 | 1.000 | 0.357 | native_similarity | final_rank_score | -25.7047 | -1.22354 | 15 | 7 | Pose |
| NMT-TY0927 | T09 native IFP available |
T09 selection_import_t09 |
0.769 | 1.000 | 0.341 | native_similarity | final_rank_score | -28.8678 | -1.31975 | 16 | 11 | Pose |