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 | T05 | T08 | T11 | T12 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0935 | 0.964 | 0.842 | 7 | 0.85 | 0.80 | 0.85 | 0.84 | 0.84 | 0.96 | 0.75 |
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-TY0935 | T12 native IFP available |
T12 selection_import_t12 |
0.964 | 1.000 | 0.896 | native_similarity | final_rank_score | -30.5852 | -1.27 | 15 | 16 | Pose |
| NMT-TY0935 | T05 native IFP available |
T05 selection_import_t05 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -31.2036 | -1.32684 | 14 | 12 | Pose |
| NMT-TY0935 | T01 native IFP available |
T01 selection_import_t01 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -27.2074 | -1.18473 | 15 | 11 | Pose |
| NMT-TY0935 | T08 native IFP available |
T08 selection_import_t08 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -31.4045 | -1.33865 | 12 | 12 | Pose |
| NMT-TY0935 | T11 native IFP available |
T11 selection_import_t11 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -23.4301 | -1.00283 | 17 | 7 | Pose |
| NMT-TY0935 | T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -30.9307 | -1.31324 | 14 | 8 | Pose |
| NMT-TY0935 | T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.278 | native_similarity | final_rank_score | -31.666 | -1.37131 | 19 | 12 | Pose |