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 | T03 | T05 | T09 | T10 | T17 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0924 | 0.931 | 0.798 | 7 | 0.75 | 0.82 | 0.75 | 0.93 | 0.73 | 0.73 | 0.88 |
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-TY0924 | T10 native IFP available |
T10 selection_import_t10 |
0.931 | 1.000 | 0.802 | native_similarity | final_rank_score | -27.2844 | -1.13782 | 17 | 16 | Pose |
| NMT-TY0924 | T20 native IFP available |
T20 selection_import_t20 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -24.1215 | -0.875523 | 8 | 7 | Pose |
| NMT-TY0924 | T05 native IFP available |
T05 selection_import_t05 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -31.3991 | -1.32566 | 13 | 9 | Pose |
| NMT-TY0924 | T09 native IFP available |
T09 selection_import_t09 |
0.749 | 1.000 | 0.282 | native_similarity | final_rank_score | -27.0734 | -1.17281 | 10 | 6 | Pose |
| NMT-TY0924 | T03 native IFP available |
T03 selection_import_t03 |
0.749 | 1.000 | 0.282 | native_similarity | final_rank_score | -30.212 | -1.28123 | 11 | 11 | Pose |
| NMT-TY0924 | T19 native IFP available |
T19 selection_import_t19 |
0.727 | 1.000 | 0.221 | native_similarity | final_rank_score | -34.0963 | -1.4541 | 16 | 10 | Pose |
| NMT-TY0924 | T17 native IFP available |
T17 selection_import_t17 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -24.1546 | -1.02841 | 14 | 12 | Pose |