4 compounds in matrix
19 best compound-target hits listed
19 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44831334 | T08 native IFP available |
T08 selection_import_t08 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -35.075 | -1.26163 | 17 | 9 | Pose |
| Z44831334 | T21 native IFP available |
T21 selection_import_t21 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -23.3779 | -0.950247 | 16 | 10 | Pose |
| Z44831334 | T17 native IFP available |
T17 selection_import_t17 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -20.405 | -0.964617 | 18 | 10 | Pose |
| Z44831334 | T10 native IFP available |
T10 selection_import_t10 |
0.906 | 1.000 | 0.731 | native_similarity | final_rank_score | -34.1592 | -1.10593 | 14 | 9 | Pose |
| Z44831334 | T11 native IFP available |
T11 selection_import_t11 |
0.898 | 1.000 | 0.708 | native_similarity | final_rank_score | -24.9403 | -1.0118 | 16 | 5 | Pose |
| Z44831334 | T06 native IFP available |
T06 selection_import_t06 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -16.3487 | -0.957481 | 21 | 3 | Pose |
| Z44831334 | T22 native IFP available |
T22 selection_import_t22 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -32.8613 | -1.30875 | 25 | 14 | Pose |
| Z44831334 | T20 native IFP available |
T20 selection_import_t20 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -17.0873 | -0.786086 | 12 | 8 | Pose |
| Z44831334 | T12 native IFP available |
T12 selection_import_t12 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -28.1942 | -1.11086 | 18 | 10 | Pose |
| Z44831334 | T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -29.1957 | -1.03516 | 16 | 11 | Pose |
| Z44831334 | T07 native IFP available |
T07 selection_import_t07 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -41.7041 | -1.2438 | 16 | 5 | Pose |
| Z44831334 | T04 native IFP available |
T04 selection_import_t04 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -15.3644 | -0.880881 | 14 | 6 | Pose |
| Z44831334 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -26.1079 | -0.912602 | 18 | 5 | Pose |
| Z44831334 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -23.7177 | -0.830657 | 16 | 4 | Pose |
| Z44831334 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -18.9574 | -0.932671 | 15 | 7 | Pose |
| Z44831334 | T03 native IFP available |
T03 selection_import_t03 |
0.784 | 1.000 | 0.384 | native_similarity | final_rank_score | -24.6273 | -1.03708 | 13 | 8 | Pose |
| Z44831334 | T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -28.0766 | -0.86674 | 15 | 8 | Pose |
| Z44831334 | T09 native IFP available |
T09 selection_import_t09 |
0.762 | 1.000 | 0.320 | native_similarity | final_rank_score | -21.2275 | -0.951939 | 17 | 6 | Pose |
| Z44831334 | T19 native IFP available |
T19 selection_import_t19 |
0.718 | 1.000 | 0.195 | native_similarity | final_rank_score | -32.6137 | -1.20186 | 20 | 5 | Pose |