1 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.
| Compound | Best | Mean | Targets | T05 | T13 | T15 | T16 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Z20224548 | 0.953 | 0.850 | 8 | 0.85 | 0.85 | 0.76 | 0.77 | 0.81 | 0.95 | 0.94 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z20224548 | T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -15.5303 | -0.622403 | 12 | 6 | Pose |
| Z20224548 | T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -24.8157 | -0.825245 | 18 | 11 | Pose |
| Z20224548 | T22 native IFP available |
T22 selection_import_t22 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -29.9354 | -1.00024 | 22 | 13 | Pose |
| Z20224548 | T13 native IFP available |
T13 selection_import_t13 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -25.8998 | -1.04686 | 19 | 10 | Pose |
| Z20224548 | T05 native IFP available |
T05 selection_import_t05 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -27.6254 | -0.954382 | 11 | 6 | Pose |
| Z20224548 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -18.9354 | -0.685753 | 10 | 4 | Pose |
| Z20224548 | T16 native IFP available |
T16 selection_import_t16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -23.7912 | -0.784743 | 13 | 5 | Pose |
| Z20224548 | T15 native IFP available |
T15 selection_import_t15 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -21.8824 | -0.779809 | 13 | 6 | Pose |