2 compounds in matrix
11 best compound-target hits listed
11 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.
| Compound | Best | Mean | Targets | T01 | T02 | T06 | T07 | T08 | T09 | T11 | T14 | T15 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1541638525 | 0.917 | 0.849 | 10 | 0.85 | 0.85 | 0.86 | 0.85 | 0.92 | 0.82 | 0.86 | 0.81 | 0.84 | 0.83 | |
| Z1541638525 | 0.840 | 0.840 | 1 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1541638525 | T08 native IFP available |
T08 selection_import_t08 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -29.7296 | -1.0371 | 17 | 7 | Pose |
| Z1541638525 | T11 native IFP available |
T11 selection_import_t11 |
0.861 | 1.000 | 0.603 | native_similarity | final_rank_score | -16.2566 | -0.812677 | 19 | 5 | Pose |
| Z1541638525 | T06 native IFP available |
T06 selection_import_t06 |
0.860 | 1.000 | 0.601 | native_similarity | final_rank_score | -21.8685 | -0.852848 | 20 | 4 | Pose |
| Z1541638525 | T07 native IFP available |
T07 selection_import_t07 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -31.6893 | -1.0646 | 17 | 2 | Pose |
| Z1541638525 | T01 native IFP available |
T01 selection_import_t01 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -22.6768 | -0.884205 | 17 | 2 | Pose |
| Z1541638525 | T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.564 | native_similarity | final_rank_score | -27.4261 | -0.857551 | 22 | 7 | Pose |
| Z1541638525 | T15 native IFP available |
T15 selection_import_t15 |
0.842 | 1.000 | 0.547 | native_similarity | final_rank_score | -24.2342 | -0.797748 | 13 | 6 | Pose |
| Z1541638525 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -24.5834 | -0.709543 | 9 | 7 | Pose |
| Z1541638525 | T18 native IFP available |
T18 selection_import_t18 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -22.2564 | -0.815297 | 15 | 8 | Pose |
| Z1541638525 | T09 native IFP available |
T09 selection_import_t09 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -25.1977 | -0.89006 | 17 | 5 | Pose |
| Z1541638525 | T14 native IFP available |
T14 selection_import_t14 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -23.1809 | -0.73012 | 14 | 4 | Pose |