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 | T09 | T17 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0575 | 0.858 | 0.796 | 8 | 0.83 | 0.75 | 0.86 | 0.85 | 0.75 | 0.74 | 0.79 | 0.81 |
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-TY0575 | T06 native IFP available |
T06 selection_import_t06 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -23.2893 | -0.906193 | 20 | 3 | Pose |
| NMT-TY0575 | T08 native IFP available |
T08 selection_import_t08 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -33.7615 | -1.28782 | 14 | 10 | Pose |
| NMT-TY0575 | T01 native IFP available |
T01 selection_import_t01 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -26.0228 | -1.00215 | 18 | 6 | Pose |
| NMT-TY0575 | T22 native IFP available |
T22 selection_import_t22 |
0.806 | 1.000 | 0.444 | native_similarity | final_rank_score | -31.621 | -1.1531 | 22 | 13 | Pose |
| NMT-TY0575 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -20.1145 | -0.789172 | 14 | 9 | Pose |
| NMT-TY0575 | T09 native IFP available |
T09 selection_import_t09 |
0.751 | 1.000 | 0.287 | native_similarity | final_rank_score | -27.106 | -1.05187 | 13 | 10 | Pose |
| NMT-TY0575 | T03 native IFP available |
T03 selection_import_t03 |
0.749 | 1.000 | 0.282 | native_similarity | final_rank_score | -27.24 | -1.0664 | 11 | 9 | Pose |
| NMT-TY0575 | T17 native IFP available |
T17 selection_import_t17 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -24.267 | -0.908116 | 15 | 11 | Pose |