4 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31287542 | T11 native IFP available |
T11 selection_import_t11 |
0.895 | 1.000 | 0.699 | native_similarity | final_rank_score | -23.0241 | -0.737126 | 14 | 7 | Pose |
| Z31287542 | T21 native IFP available |
T21 selection_import_t21 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -25.1488 | -0.727699 | 15 | 8 | Pose |
| Z31287542 | T08 native IFP available |
T08 selection_import_t08 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -34.1913 | -1.00249 | 15 | 3 | Pose |
| Z31287542 | T03 native IFP available |
T03 selection_import_t03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -25.7247 | -0.834785 | 14 | 4 | Pose |
| Z31287542 | T04 native IFP available |
T04 selection_import_t04 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -28.691 | -0.85907 | 12 | 2 | Pose |
| Z31287542 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -26.3588 | -0.774059 | 11 | 6 | Pose |
| Z31287542 | T02 native IFP available |
T02 selection_import_t02 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -27.3861 | -0.809397 | 16 | 5 | Pose |
| Z31287542 | T14 native IFP available |
T14 selection_import_t14 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -23.4308 | -0.682309 | 15 | 4 | Pose |
| Z31287542 | T01 native IFP available |
T01 selection_import_t01 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -25.2184 | -0.758944 | 14 | 4 | Pose |
| Z31287542 | T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -22.3023 | -0.658059 | 11 | 5 | Pose |
| Z31287542 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -23.7729 | -0.76585 | 14 | 6 | Pose |
| Z31287542 | T15 native IFP available |
T15 selection_import_t15 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -25.0111 | -0.748134 | 15 | 5 | Pose |
| Z31287542 | T17 native IFP available |
T17 selection_import_t17 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -23.089 | -0.656537 | 20 | 1 | Pose |
| Z31287542 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -25.6304 | -0.729279 | 12 | 3 | Pose |
| Z31287542 | T19 native IFP available |
T19 selection_import_t19 |
0.725 | 1.000 | 0.215 | native_similarity | final_rank_score | -33.9929 | -0.94457 | 19 | 6 | Pose |