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 | T03 | T06 | T07 | T08 | T15 | T16 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0772 | 0.955 | 0.836 | 8 | 0.85 | 0.95 | 0.91 | 0.91 | 0.76 | 0.76 | 0.76 | 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-TY0772 | T06 native IFP available |
T06 selection_import_t06 |
0.955 | 1.000 | 0.870 | native_similarity | final_rank_score | -17.7812 | -1.25726 | 20 | 10 | Pose |
| NMT-TY0772 | T07 native IFP available |
T07 selection_import_t07 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -29.4322 | -1.87039 | 15 | 9 | Pose |
| NMT-TY0772 | T08 native IFP available |
T08 selection_import_t08 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -29.1252 | -1.85511 | 15 | 9 | Pose |
| NMT-TY0772 | T03 native IFP available |
T03 selection_import_t03 |
0.853 | 1.000 | 0.581 | native_similarity | final_rank_score | -31.0938 | -1.66307 | 16 | 9 | Pose |
| NMT-TY0772 | T20 native IFP available |
T20 selection_import_t20 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -18.6849 | -1.02848 | 8 | 6 | Pose |
| NMT-TY0772 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -18.1751 | -1.09297 | 11 | 4 | Pose |
| NMT-TY0772 | T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -26.0754 | -1.4469 | 14 | 6 | Pose |
| NMT-TY0772 | T15 native IFP available |
T15 selection_import_t15 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -23.7343 | -1.29842 | 14 | 6 | Pose |