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 | T02 | T06 | T08 | T09 | T14 | T18 |
|---|---|---|---|---|---|---|---|---|---|
| Z19316194 | 0.852 | 0.796 | 6 | 0.76 | 0.85 | 0.81 | 0.76 | 0.80 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19316194 | T06 native IFP available |
T06 selection_import_t06 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -24.7794 | -0.970509 | 18 | 3 | Pose |
| Z19316194 | T08 native IFP available |
T08 selection_import_t08 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -32.866 | -1.28655 | 11 | 5 | Pose |
| Z19316194 | T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -23.4697 | -0.899289 | 12 | 5 | Pose |
| Z19316194 | T14 native IFP available |
T14 selection_import_t14 |
0.800 | 1.000 | 0.427 | native_similarity | final_rank_score | -22.7484 | -0.909834 | 11 | 5 | Pose |
| Z19316194 | T02 native IFP available |
T02 selection_import_t02 |
0.758 | 1.000 | 0.310 | native_similarity | final_rank_score | -27.159 | -1.05505 | 13 | 3 | Pose |
| Z19316194 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -26.5224 | -1.02325 | 14 | 2 | Pose |