2 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 | T06 | T08 | T09 | T11 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0538 | 0.942 | 0.933 | 2 | 0.94 | 0.92 | ||||||
| NMT-TY0538 | 0.939 | 0.880 | 6 | 0.90 | 0.92 | 0.94 | 0.84 | 0.91 | 0.76 |
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-TY0538 | T09 native IFP available |
T09 selection_import_t09 |
0.942 | 1.000 | 0.833 | native_similarity | final_rank_score | -29.3029 | -0.976755 | 19 | 14 | Pose |
| NMT-TY0538 | T06 native IFP available |
T06 selection_import_t06 |
0.939 | 1.000 | 0.827 | native_similarity | final_rank_score | -21.7107 | -0.942835 | 21 | 7 | Pose |
| NMT-TY0538 | T02 native IFP available |
T02 selection_import_t02 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -25.8204 | -1.0025 | 22 | 15 | Pose |
| NMT-TY0538 | T21 native IFP available |
T21 selection_import_t21 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -30.325 | -0.933594 | 18 | 16 | Pose |
| NMT-TY0538 | T11 native IFP available |
T11 selection_import_t11 |
0.912 | 1.000 | 0.748 | native_similarity | final_rank_score | -24.1977 | -0.938463 | 15 | 7 | Pose |
| NMT-TY0538 | T01 native IFP available |
T01 selection_import_t01 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -27.8586 | -1.04743 | 17 | 15 | Pose |
| NMT-TY0538 | T08 native IFP available |
T08 selection_import_t08 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -34.042 | -1.29753 | 11 | 14 | Pose |
| NMT-TY0538 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -21.3923 | -0.807873 | 13 | 10 | Pose |