1 compounds in matrix
10 best compound-target hits listed
10 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 | T01 | T03 | T05 | T08 | T10 | T11 | T12 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z92413403 | 0.943 | 0.856 | 10 | 0.82 | 0.77 | 0.85 | 0.87 | 0.94 | 0.87 | 0.94 | 0.78 | 0.79 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z92413403 | T10 native IFP available |
T10 selection_import_t10 |
0.943 | 1.000 | 0.838 | native_similarity | final_rank_score | -20.2023 | -0.891898 | 17 | 13 | Pose |
| Z92413403 | T12 native IFP available |
T12 selection_import_t12 |
0.942 | 1.000 | 0.835 | native_similarity | final_rank_score | -19.9778 | -0.976209 | 17 | 16 | Pose |
| Z92413403 | T22 native IFP available |
T22 selection_import_t22 |
0.924 | 1.000 | 0.783 | native_similarity | final_rank_score | -25.805 | -1.06926 | 23 | 12 | Pose |
| Z92413403 | T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -24.5255 | -0.929194 | 20 | 5 | Pose |
| Z92413403 | T08 native IFP available |
T08 selection_import_t08 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -31.6 | -1.12527 | 21 | 5 | Pose |
| Z92413403 | T05 native IFP available |
T05 selection_import_t05 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -24.1395 | -0.995348 | 14 | 7 | Pose |
| Z92413403 | T01 native IFP available |
T01 selection_import_t01 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -22.9807 | -0.907356 | 17 | 5 | Pose |
| Z92413403 | T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -17.5318 | -0.724276 | 11 | 6 | Pose |
| Z92413403 | T19 native IFP available |
T19 selection_import_t19 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -27.0617 | -1.22686 | 16 | 8 | Pose |
| Z92413403 | T03 native IFP available |
T03 selection_import_t03 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -25.6992 | -1.08354 | 13 | 6 | Pose |