2 compounds in matrix
4 best compound-target hits listed
4 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 | T04 | T08 | T12 | T18 |
|---|---|---|---|---|---|---|---|
| NMT-TY0678 | 0.885 | 0.881 | 2 | 0.88 | 0.88 | ||
| NMT-TY0678 | 0.857 | 0.821 | 2 | 0.78 | 0.86 |
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-TY0678 | T08 native IFP available |
T08 selection_import_t08 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -31.7345 | -0.973682 | 20 | 8 | Pose |
| NMT-TY0678 | T12 native IFP available |
T12 selection_import_t12 |
0.877 | 1.000 | 0.647 | native_similarity | final_rank_score | -30.8097 | -0.844723 | 16 | 11 | Pose |
| NMT-TY0678 | T18 native IFP available |
T18 selection_import_t18 |
0.857 | 1.000 | 0.592 | native_similarity | final_rank_score | -18.0682 | -0.574983 | 11 | 7 | Pose |
| NMT-TY0678 | T04 native IFP available |
T04 selection_import_t04 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -24.6726 | -0.763397 | 13 | 3 | Pose |