2 compounds in matrix
13 best compound-target hits listed
13 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19222909 | T20 native IFP available |
T20 selection_import_t20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -16.8113 | -0.653269 | 9 | 4 | Pose |
| Z19222909 | T17 native IFP available |
T17 selection_import_t17 |
0.930 | 1.000 | 0.800 | native_similarity | final_rank_score | -22.1128 | -0.742459 | 14 | 3 | Pose |
| Z19222909 | T12 native IFP available |
T12 selection_import_t12 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -26.9236 | -0.853444 | 19 | 7 | Pose |
| Z19222909 | T21 native IFP available |
T21 selection_import_t21 |
0.890 | 1.000 | 0.686 | native_similarity | final_rank_score | -24.2512 | -0.836071 | 19 | 8 | Pose |
| Z19222909 | T02 native IFP available |
T02 selection_import_t02 |
0.881 | 1.000 | 0.660 | native_similarity | final_rank_score | -28.609 | -0.912299 | 18 | 1 | Pose |
| Z19222909 | T03 native IFP available |
T03 selection_import_t03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -26.5051 | -0.909874 | 17 | 1 | Pose |
| Z19222909 | T01 native IFP available |
T01 selection_import_t01 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -24.6851 | -0.78944 | 17 | 3 | Pose |
| Z19222909 | T07 native IFP available |
T07 selection_import_t07 |
0.837 | 1.000 | 0.536 | native_similarity | final_rank_score | -30.485 | -1.01228 | 17 | 3 | Pose |
| Z19222909 | T08 native IFP available |
T08 selection_import_t08 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -29.8563 | -0.988832 | 18 | 3 | Pose |
| Z19222909 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -19.7132 | -0.75815 | 18 | 1 | Pose |
| Z19222909 | T14 native IFP available |
T14 selection_import_t14 |
0.765 | 1.000 | 0.328 | native_similarity | final_rank_score | -19.0993 | -0.689014 | 12 | 3 | Pose |
| Z19222909 | T15 native IFP available |
T15 selection_import_t15 |
0.743 | 1.000 | 0.265 | native_similarity | final_rank_score | -19.9056 | -0.729551 | 12 | 7 | Pose |
| Z19222909 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.232 | native_similarity | final_rank_score | -28.2605 | -0.95607 | 22 | 3 | Pose |