1 compounds in matrix
5 best compound-target hits listed
5 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 | T06 | T09 | T11 | T15 | T20 |
|---|---|---|---|---|---|---|---|---|
| NMT-TY0544 | 0.948 | 0.867 | 5 | 0.95 | 0.92 | 0.76 | 0.80 | 0.90 |
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-TY0544 | T06 native IFP available |
T06 selection_import_t06 |
0.948 | 1.000 | 0.852 | native_similarity | final_rank_score | -21.8228 | -1.20332 | 18 | 9 | Pose |
| NMT-TY0544 | T09 native IFP available |
T09 selection_import_t09 |
0.925 | 1.000 | 0.784 | native_similarity | final_rank_score | -25.8246 | -1.2648 | 19 | 13 | Pose |
| NMT-TY0544 | T20 native IFP available |
T20 selection_import_t20 |
0.898 | 1.000 | 0.710 | native_similarity | final_rank_score | -20.3999 | -0.96855 | 11 | 6 | Pose |
| NMT-TY0544 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -27.6522 | -1.31301 | 16 | 9 | Pose |
| NMT-TY0544 | T11 native IFP available |
T11 selection_import_t11 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -24.8894 | -1.33349 | 17 | 10 | Pose |