2 compounds in matrix
8 best compound-target hits listed
8 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z31122016 | T13 native IFP available |
T13 selection_import_t13 |
0.903 | 1.000 | 0.724 | native_similarity | final_rank_score | -22.7233 | -1.01793 | 18 | 10 | Pose |
| Z31122016 | T07 native IFP available |
T07 selection_import_t07 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -23.9596 | -1.16743 | 16 | 5 | Pose |
| Z31122016 | T05 native IFP available |
T05 selection_import_t05 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -27.6768 | -1.03927 | 13 | 6 | Pose |
| Z31122016 | T08 native IFP available |
T08 selection_import_t08 |
0.849 | 1.000 | 0.569 | native_similarity | final_rank_score | -30.3243 | -1.27797 | 13 | 8 | Pose |
| Z31122016 | T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -27.3802 | -1.10113 | 11 | 1 | Pose |
| Z31122016 | T06 native IFP available |
T06 selection_import_t06 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -18.3923 | -0.887128 | 15 | 1 | Pose |
| Z31122016 | T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -15.3565 | -0.734149 | 11 | 5 | Pose |
| Z31122016 | T01 native IFP available |
T01 selection_import_t01 |
0.735 | 1.000 | 0.242 | native_similarity | final_rank_score | -24.8937 | -0.956266 | 12 | 4 | Pose |