2 compounds in matrix
9 best compound-target hits listed
9 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 | T05 | T06 | T08 | T12 | T16 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0605 | 0.866 | 0.820 | 5 | 0.75 | 0.83 | 0.85 | 0.87 | 0.81 | ||||
| NMT-TY0605 | 0.863 | 0.808 | 4 | 0.84 | 0.86 | 0.73 | 0.80 |
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-TY0605 | T12 native IFP available |
T12 selection_import_t12 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -20.8683 | -1.00121 | 14 | 12 | Pose |
| NMT-TY0605 | T06 native IFP available |
T06 selection_import_t06 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -24.074 | -0.899978 | 19 | 4 | Pose |
| NMT-TY0605 | T08 native IFP available |
T08 selection_import_t08 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -32.8145 | -1.21284 | 14 | 10 | Pose |
| NMT-TY0605 | T01 native IFP available |
T01 selection_import_t01 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -25.3035 | -0.970498 | 19 | 6 | Pose |
| NMT-TY0605 | T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.527 | native_similarity | final_rank_score | -28.698 | -1.10613 | 14 | 11 | Pose |
| NMT-TY0605 | T22 native IFP available |
T22 selection_import_t22 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -33.097 | -1.15114 | 21 | 13 | Pose |
| NMT-TY0605 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.8181 | -0.793203 | 16 | 9 | Pose |
| NMT-TY0605 | T03 native IFP available |
T03 selection_import_t03 |
0.749 | 1.000 | 0.282 | native_similarity | final_rank_score | -27.2178 | -0.992063 | 11 | 10 | Pose |
| NMT-TY0605 | T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -22.2495 | -0.843044 | 14 | 8 | Pose |