4 compounds in matrix
12 best compound-target hits listed
12 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z68348244 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -31.2454 | -1.17421 | 19 | 10 | Pose |
| Z68348244 | T08 native IFP available |
T08 selection_import_t08 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -31.8936 | -1.22956 | 20 | 7 | Pose |
| Z68348244 | T13 native IFP available |
T13 selection_import_t13 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -25.2594 | -1.03276 | 21 | 9 | Pose |
| Z68348244 | T17 native IFP available |
T17 selection_import_t17 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -18.6002 | -0.822159 | 18 | 5 | Pose |
| Z68348244 | T10 native IFP available |
T10 selection_import_t10 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -24.4835 | -0.992764 | 15 | 9 | Pose |
| Z68348244 | T20 native IFP available |
T20 selection_import_t20 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -19.7079 | -0.776394 | 8 | 8 | Pose |
| Z68348244 | T22 native IFP available |
T22 selection_import_t22 |
0.839 | 1.000 | 0.539 | native_similarity | final_rank_score | -36.3056 | -1.27709 | 23 | 6 | Pose |
| Z68348244 | T06 native IFP available |
T06 selection_import_t06 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -16.984 | -0.928176 | 18 | 3 | Pose |
| Z68348244 | T04 native IFP available |
T04 selection_import_t04 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -21.4879 | -0.891259 | 12 | 0 | Pose |
| Z68348244 | T03 native IFP available |
T03 selection_import_t03 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -19.2662 | -0.991632 | 12 | 3 | Pose |
| Z68348244 | T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -19.5128 | -0.81832 | 13 | 8 | Pose |
| Z68348244 | T19 native IFP available |
T19 selection_import_t19 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -30.851 | -1.14723 | 21 | 10 | Pose |