1 compounds in matrix
7 best compound-target hits listed
7 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 | T10 | T11 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0618 | 0.953 | 0.860 | 7 | 0.86 | 0.85 | 0.86 | 0.86 | 0.84 | 0.95 | 0.80 |
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-TY0618 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -18.4464 | -0.758294 | 12 | 9 | Pose |
| NMT-TY0618 | T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -26.9003 | -1.12903 | 17 | 9 | Pose |
| NMT-TY0618 | T01 native IFP available |
T01 selection_import_t01 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -24.1661 | -1.028 | 16 | 8 | Pose |
| NMT-TY0618 | T10 native IFP available |
T10 selection_import_t10 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -23.1267 | -0.9244 | 13 | 11 | Pose |
| NMT-TY0618 | T02 native IFP available |
T02 selection_import_t02 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -24.6491 | -1.09509 | 15 | 9 | Pose |
| NMT-TY0618 | T11 native IFP available |
T11 selection_import_t11 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -23.6974 | -0.967078 | 19 | 6 | Pose |
| NMT-TY0618 | T22 native IFP available |
T22 selection_import_t22 |
0.796 | 1.000 | 0.417 | native_similarity | final_rank_score | -29.2189 | -1.15916 | 21 | 16 | Pose |