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 | T03 | T05 | T06 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|
| NMT-TY0937 | 0.901 | 0.828 | 5 | 0.82 | 0.86 | 0.90 | 0.80 | 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-TY0937 | T06 native IFP available |
T06 selection_import_t06 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -22.7521 | -1.06806 | 20 | 9 | Pose |
| NMT-TY0937 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -26.8481 | -1.28184 | 12 | 9 | Pose |
| NMT-TY0937 | T03 native IFP available |
T03 selection_import_t03 |
0.817 | 1.000 | 0.476 | native_similarity | final_rank_score | -25.6722 | -1.30915 | 14 | 6 | Pose |
| NMT-TY0937 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.6008 | -1.11733 | 16 | 10 | Pose |
| NMT-TY0937 | T16 native IFP available |
T16 selection_import_t16 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -23.8905 | -1.07524 | 16 | 9 | Pose |