1 compounds in matrix
8 best compound-target hits listed
8 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 | T03 | T06 | T08 | T10 | T11 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY1012 | 0.913 | 0.840 | 8 | 0.81 | 0.86 | 0.91 | 0.87 | 0.87 | 0.85 | 0.77 | 0.78 |
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-TY1012 | T06 native IFP available |
T06 selection_import_t06 |
0.913 | 1.000 | 0.752 | native_similarity | final_rank_score | -20.0033 | -0.770772 | 21 | 7 | Pose |
| NMT-TY1012 | T10 native IFP available |
T10 selection_import_t10 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -22.4497 | -0.793612 | 13 | 16 | Pose |
| NMT-TY1012 | T08 native IFP available |
T08 selection_import_t08 |
0.865 | 1.000 | 0.616 | native_similarity | final_rank_score | -31.7257 | -1.05613 | 17 | 9 | Pose |
| NMT-TY1012 | T03 native IFP available |
T03 selection_import_t03 |
0.857 | 1.000 | 0.591 | native_similarity | final_rank_score | -25.4109 | -0.888089 | 18 | 4 | Pose |
| NMT-TY1012 | T11 native IFP available |
T11 selection_import_t11 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -23.8641 | -0.763389 | 17 | 9 | Pose |
| NMT-TY1012 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.7816 | -0.873837 | 17 | 5 | Pose |
| NMT-TY1012 | T18 native IFP available |
T18 selection_import_t18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -19.2384 | -0.684491 | 11 | 8 | Pose |
| NMT-TY1012 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -22.6744 | -0.777011 | 18 | 11 | Pose |