1 compounds in matrix
15 best compound-target hits listed
15 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 | T02 | T03 | T05 | T06 | T07 | T08 | T09 | T11 | T12 | T15 | T16 | T17 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0923 | 0.932 | 0.835 | 15 | 0.81 | 0.87 | 0.89 | 0.89 | 0.77 | 0.89 | 0.79 | 0.81 | 0.87 | 0.80 | 0.82 | 0.77 | 0.75 | 0.87 | 0.93 |
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-TY0923 | T21 native IFP available |
T21 selection_import_t21 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -26.015 | -0.826197 | 18 | 10 | Pose |
| NMT-TY0923 | T06 native IFP available |
T06 selection_import_t06 |
0.891 | 1.000 | 0.689 | native_similarity | final_rank_score | -27.8281 | -0.807286 | 19 | 8 | Pose |
| NMT-TY0923 | T05 native IFP available |
T05 selection_import_t05 |
0.891 | 1.000 | 0.687 | native_similarity | final_rank_score | -34.0347 | -1.01576 | 17 | 10 | Pose |
| NMT-TY0923 | T08 native IFP available |
T08 selection_import_t08 |
0.888 | 1.000 | 0.679 | native_similarity | final_rank_score | -39.3269 | -1.16396 | 13 | 9 | Pose |
| NMT-TY0923 | T12 native IFP available |
T12 selection_import_t12 |
0.874 | 1.000 | 0.640 | native_similarity | final_rank_score | -26.4205 | -0.970755 | 14 | 11 | Pose |
| NMT-TY0923 | T20 native IFP available |
T20 selection_import_t20 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -26.6886 | -0.670614 | 11 | 7 | Pose |
| NMT-TY0923 | T03 native IFP available |
T03 selection_import_t03 |
0.868 | 1.000 | 0.624 | native_similarity | final_rank_score | -25.5451 | -0.990903 | 19 | 4 | Pose |
| NMT-TY0923 | T16 native IFP available |
T16 selection_import_t16 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -24.7448 | -0.84589 | 14 | 9 | Pose |
| NMT-TY0923 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.382 | -0.952937 | 17 | 5 | Pose |
| NMT-TY0923 | T11 native IFP available |
T11 selection_import_t11 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -22.5447 | -0.833155 | 15 | 5 | Pose |
| NMT-TY0923 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -26.2321 | -0.914081 | 18 | 6 | Pose |
| NMT-TY0923 | T09 native IFP available |
T09 selection_import_t09 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -29.6316 | -0.988746 | 16 | 12 | Pose |
| NMT-TY0923 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -24.8139 | -0.921212 | 18 | 11 | Pose |
| NMT-TY0923 | T07 native IFP available |
T07 selection_import_t07 |
0.766 | 1.000 | 0.332 | native_similarity | final_rank_score | -31.7217 | -1.05234 | 14 | 5 | Pose |
| NMT-TY0923 | T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -34.1016 | -1.17176 | 22 | 10 | Pose |