1 compounds in matrix
6 best compound-target hits listed
6 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 | T03 | T05 | T06 | T07 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| Z44591573 | 0.855 | 0.799 | 6 | 0.78 | 0.79 | 0.82 | 0.85 | 0.77 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44591573 | T07 native IFP available |
T07 selection_import_t07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -26.1104 | -1.09358 | 14 | 4 | Pose |
| Z44591573 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -16.5317 | -0.813918 | 17 | 0 | Pose |
| Z44591573 | T05 native IFP available |
T05 selection_import_t05 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -25.907 | -0.999243 | 12 | 5 | Pose |
| Z44591573 | T03 native IFP available |
T03 selection_import_t03 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -24.9045 | -0.963331 | 16 | 3 | Pose |
| Z44591573 | T20 native IFP available |
T20 selection_import_t20 |
0.779 | 1.000 | 0.369 | native_similarity | final_rank_score | -18.7615 | -0.691049 | 8 | 6 | Pose |
| Z44591573 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -16.9894 | -0.798124 | 18 | 3 | Pose |