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 | T06 | T08 | T11 | T17 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0972 | 0.892 | 0.821 | 7 | 0.77 | 0.81 | 0.80 | 0.85 | 0.86 | 0.77 | 0.89 |
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-TY0972 | T22 native IFP available |
T22 selection_import_t22 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -25.9912 | -0.977763 | 26 | 10 | Pose |
| NMT-TY0972 | T11 native IFP available |
T11 selection_import_t11 |
0.864 | 1.000 | 0.610 | native_similarity | final_rank_score | -25.8488 | -0.767777 | 14 | 4 | Pose |
| NMT-TY0972 | T08 native IFP available |
T08 selection_import_t08 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -31.131 | -1.04642 | 14 | 12 | Pose |
| NMT-TY0972 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.455 | native_similarity | final_rank_score | -27.1903 | -0.836846 | 15 | 5 | Pose |
| NMT-TY0972 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -23.9201 | -0.780662 | 18 | 4 | Pose |
| NMT-TY0972 | T17 native IFP available |
T17 selection_import_t17 |
0.773 | 1.000 | 0.352 | native_similarity | final_rank_score | -19.1411 | -0.744534 | 17 | 11 | Pose |
| NMT-TY0972 | T01 native IFP available |
T01 selection_import_t01 |
0.766 | 1.000 | 0.333 | native_similarity | final_rank_score | -29.8048 | -0.869866 | 13 | 5 | Pose |