4 compounds in matrix
18 best compound-target hits listed
18 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56784540 | T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -17.8316 | -0.590921 | 11 | 6 | Pose |
| Z56784540 | T11 native IFP available |
T11 selection_import_t11 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -23.2377 | -0.729848 | 13 | 5 | Pose |
| Z56784540 | T22 native IFP available |
T22 selection_import_t22 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -35.3345 | -1.00164 | 24 | 9 | Pose |
| Z56784540 | T10 native IFP available |
T10 selection_import_t10 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -28.347 | -0.885953 | 15 | 16 | Pose |
| Z56784540 | T12 native IFP available |
T12 selection_import_t12 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -28.0387 | -0.786401 | 13 | 9 | Pose |
| Z56784540 | T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -29.4261 | -0.956391 | 18 | 2 | Pose |
| Z56784540 | T05 native IFP available |
T05 selection_import_t05 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -24.1557 | -0.825589 | 13 | 5 | Pose |
| Z56784540 | T14 native IFP available |
T14 selection_import_t14 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -23.3603 | -0.644737 | 11 | 6 | Pose |
| Z56784540 | T07 native IFP available |
T07 selection_import_t07 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -29.5206 | -0.946124 | 16 | 0 | Pose |
| Z56784540 | T13 native IFP available |
T13 selection_import_t13 |
0.819 | 1.000 | 0.481 | native_similarity | final_rank_score | -24.1336 | -0.82773 | 18 | 4 | Pose |
| Z56784540 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -28.1392 | -0.872194 | 19 | 4 | Pose |
| Z56784540 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -28.1667 | -0.88379 | 19 | 2 | Pose |
| Z56784540 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -29.2608 | -0.805989 | 15 | 7 | Pose |
| Z56784540 | T08 native IFP available |
T08 selection_import_t08 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -31.8198 | -0.986887 | 13 | 2 | Pose |
| Z56784540 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -25.5863 | -0.624245 | 13 | 7 | Pose |
| Z56784540 | T09 native IFP available |
T09 selection_import_t09 |
0.782 | 1.000 | 0.376 | native_similarity | final_rank_score | -20.9854 | -0.826977 | 16 | 4 | Pose |
| Z56784540 | T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -33.0857 | -0.99912 | 20 | 8 | Pose |
| Z56784540 | T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -25.7631 | -0.680997 | 15 | 4 | Pose |