1 compounds in matrix
8 best compound-target hits listed
8 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 | T03 | T05 | T11 | T15 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0928 | 0.950 | 0.844 | 8 | 0.79 | 0.77 | 0.92 | 0.84 | 0.85 | 0.78 | 0.85 | 0.95 |
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-TY0928 | T21 native IFP available |
T21 selection_import_t21 |
0.950 | 1.000 | 0.856 | native_similarity | final_rank_score | -28.9223 | -1.09969 | 14 | 16 | Pose |
| NMT-TY0928 | T03 native IFP available |
T03 selection_import_t03 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -23.8328 | -1.13963 | 17 | 6 | Pose |
| NMT-TY0928 | T11 native IFP available |
T11 selection_import_t11 |
0.850 | 1.000 | 0.573 | native_similarity | final_rank_score | -23.3908 | -1.00101 | 18 | 7 | Pose |
| NMT-TY0928 | T17 native IFP available |
T17 selection_import_t17 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -26.6162 | -0.96628 | 14 | 10 | Pose |
| NMT-TY0928 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -30.682 | -1.19096 | 13 | 8 | Pose |
| NMT-TY0928 | T01 native IFP available |
T01 selection_import_t01 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -31.9908 | -1.22878 | 16 | 7 | Pose |
| NMT-TY0928 | T15 native IFP available |
T15 selection_import_t15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -27.0223 | -1.02603 | 13 | 10 | Pose |
| NMT-TY0928 | T02 native IFP available |
T02 selection_import_t02 |
0.775 | 1.000 | 0.357 | native_similarity | final_rank_score | -29.9842 | -1.15583 | 15 | 8 | Pose |