1 compounds in matrix
20 best compound-target hits listed
20 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 | T04 | T05 | T06 | T08 | T09 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0625 | 0.931 | 0.842 | 20 | 0.84 | 0.87 | 0.87 | 0.83 | 0.86 | 0.88 | 0.79 | 0.76 | 0.91 | 0.87 | 0.88 | 0.85 | 0.80 | 0.83 | 0.79 | 0.79 | 0.74 | 0.85 | 0.93 | 0.89 |
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-TY0625 | T21 native IFP available |
T21 selection_import_t21 |
0.931 | 1.000 | 0.803 | native_similarity | final_rank_score | -20.3369 | -0.904232 | 17 | 11 | Pose |
| NMT-TY0625 | T11 native IFP available |
T11 selection_import_t11 |
0.909 | 1.000 | 0.739 | native_similarity | final_rank_score | -28.1708 | -0.981974 | 14 | 9 | Pose |
| NMT-TY0625 | T22 native IFP available |
T22 selection_import_t22 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -33.606 | -1.25147 | 23 | 12 | Pose |
| NMT-TY0625 | T06 native IFP available |
T06 selection_import_t06 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -22.8948 | -0.901999 | 17 | 4 | Pose |
| NMT-TY0625 | T13 native IFP available |
T13 selection_import_t13 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -29.9755 | -1.16921 | 17 | 9 | Pose |
| NMT-TY0625 | T03 native IFP available |
T03 selection_import_t03 |
0.872 | 1.000 | 0.635 | native_similarity | final_rank_score | -22.9997 | -1.09247 | 19 | 10 | Pose |
| NMT-TY0625 | T02 native IFP available |
T02 selection_import_t02 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -30.4446 | -1.09005 | 17 | 8 | Pose |
| NMT-TY0625 | T12 native IFP available |
T12 selection_import_t12 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -34.4428 | -1.27398 | 15 | 11 | Pose |
| NMT-TY0625 | T05 native IFP available |
T05 selection_import_t05 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -28.1397 | -1.0319 | 13 | 6 | Pose |
| NMT-TY0625 | T14 native IFP available |
T14 selection_import_t14 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -24.9609 | -0.822496 | 15 | 10 | Pose |
| NMT-TY0625 | T20 native IFP available |
T20 selection_import_t20 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -23.6694 | -0.89635 | 12 | 9 | Pose |
| NMT-TY0625 | T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.543 | native_similarity | final_rank_score | -28.0276 | -1.11325 | 14 | 6 | Pose |
| NMT-TY0625 | T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -23.6661 | -0.951386 | 14 | 1 | Pose |
| NMT-TY0625 | T16 native IFP available |
T16 selection_import_t16 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -23.6426 | -0.855223 | 13 | 8 | Pose |
| NMT-TY0625 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.431 | native_similarity | final_rank_score | -24.1632 | -0.907217 | 17 | 10 | Pose |
| NMT-TY0625 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -23.342 | -0.979613 | 14 | 4 | Pose |
| NMT-TY0625 | T08 native IFP available |
T08 selection_import_t08 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -35.0455 | -1.20358 | 11 | 10 | Pose |
| NMT-TY0625 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -27.5634 | -0.96476 | 19 | 8 | Pose |
| NMT-TY0625 | T09 native IFP available |
T09 selection_import_t09 |
0.763 | 1.000 | 0.323 | native_similarity | final_rank_score | -26.4823 | -1.06543 | 13 | 10 | Pose |
| NMT-TY0625 | T19 native IFP available |
T19 selection_import_t19 |
0.738 | 1.000 | 0.253 | native_similarity | final_rank_score | -32.9032 | -1.22993 | 20 | 9 | Pose |