1 compounds in matrix
13 best compound-target hits listed
13 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 | T02 | T03 | T05 | T06 | T09 | T10 | T11 | T15 | T16 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0409 | 0.902 | 0.808 | 13 | 0.81 | 0.81 | 0.84 | 0.84 | 0.90 | 0.79 | 0.85 | 0.77 | 0.80 | 0.75 | 0.72 | 0.76 | 0.85 |
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-TY0409 | T06 native IFP available |
T06 selection_import_t06 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -22.7243 | -1.1627 | 17 | 10 | Pose |
| NMT-TY0409 | T20 native IFP available |
T20 selection_import_t20 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -19.6306 | -1.01819 | 8 | 9 | Pose |
| NMT-TY0409 | T10 native IFP available |
T10 selection_import_t10 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -26.8164 | -1.38875 | 13 | 11 | Pose |
| NMT-TY0409 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -28.3343 | -1.4959 | 14 | 10 | Pose |
| NMT-TY0409 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -27.5062 | -1.39322 | 14 | 8 | Pose |
| NMT-TY0409 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -25.171 | -1.35737 | 15 | 6 | Pose |
| NMT-TY0409 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -25.5336 | -1.30283 | 15 | 6 | Pose |
| NMT-TY0409 | T15 native IFP available |
T15 selection_import_t15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -25.9234 | -1.28962 | 16 | 9 | Pose |
| NMT-TY0409 | T09 native IFP available |
T09 selection_import_t09 |
0.791 | 1.000 | 0.403 | native_similarity | final_rank_score | -26.3803 | -1.30737 | 14 | 9 | Pose |
| NMT-TY0409 | T11 native IFP available |
T11 selection_import_t11 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -23.6186 | -1.20833 | 14 | 8 | Pose |
| NMT-TY0409 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -22.0596 | -1.0958 | 11 | 7 | Pose |
| NMT-TY0409 | T16 native IFP available |
T16 selection_import_t16 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -26.7737 | -1.43344 | 13 | 8 | Pose |
| NMT-TY0409 | T17 native IFP available |
T17 selection_import_t17 |
0.723 | 1.000 | 0.208 | native_similarity | final_rank_score | -24.8485 | -1.2212 | 17 | 8 | Pose |