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 | T05 | T09 | T12 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| Z275145784 | 0.932 | 0.932 | 1 | 0.93 | |||||
| Z275145784 | 0.929 | 0.815 | 5 | 0.80 | 0.85 | 0.75 | 0.74 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z275145784 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -33.3796 | -1.18256 | 17 | 16 | Pose |
| Z275145784 | T21 native IFP available |
T21 selection_import_t21 |
0.929 | 1.000 | 0.798 | native_similarity | final_rank_score | -30.6833 | -1.01267 | 17 | 16 | Pose |
| Z275145784 | T09 native IFP available |
T09 selection_import_t09 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -27.5432 | -1.06111 | 17 | 10 | Pose |
| Z275145784 | T05 native IFP available |
T05 selection_import_t05 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -35.4971 | -1.07377 | 12 | 7 | Pose |
| Z275145784 | T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -32.6948 | -1.23143 | 20 | 10 | Pose |
| Z275145784 | T20 native IFP available |
T20 selection_import_t20 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -25.5446 | -0.737278 | 10 | 11 | Pose |