1 compounds in matrix
3 best compound-target hits listed
3 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 | T07 | T08 |
|---|---|---|---|---|---|---|
| NMT-TY0716 | 0.955 | 0.924 | 3 | 0.95 | 0.91 | 0.91 |
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-TY0716 | T06 native IFP available |
T06 selection_import_t06 |
0.955 | 1.000 | 0.870 | native_similarity | final_rank_score | -16.7965 | -1.10613 | 20 | 11 | Pose |
| NMT-TY0716 | T07 native IFP available |
T07 selection_import_t07 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -26.5472 | -1.58028 | 15 | 9 | Pose |
| NMT-TY0716 | T08 native IFP available |
T08 selection_import_t08 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -25.661 | -1.57984 | 15 | 9 | Pose |