2 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 | T09 | T11 | T15 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
| Z1546624232 | 0.962 | 0.850 | 4 | 0.77 | 0.79 | 0.88 | 0.96 | ||
| Z1546624232 | 0.866 | 0.829 | 2 | 0.87 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1546624232 | T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -19.6174 | -0.5118 | 11 | 6 | Pose |
| Z1546624232 | T17 native IFP available |
T17 selection_import_t17 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -25.459 | -0.705475 | 22 | 4 | Pose |
| Z1546624232 | T11 native IFP available |
T11 selection_import_t11 |
0.866 | 1.000 | 0.616 | native_similarity | final_rank_score | -22.3684 | -0.734489 | 20 | 4 | Pose |
| Z1546624232 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.1778 | -0.628202 | 14 | 2 | Pose |
| Z1546624232 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -22.2884 | -0.64407 | 15 | 4 | Pose |
| Z1546624232 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -20.9945 | -0.713314 | 15 | 2 | Pose |