1 compounds in matrix
9 best compound-target hits listed
9 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 | T03 | T08 | T10 | T11 | T12 | T13 | T16 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19456024 | 0.892 | 0.827 | 9 | 0.81 | 0.80 | 0.89 | 0.84 | 0.86 | 0.84 | 0.74 | 0.79 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19456024 | T10 native IFP available |
T10 selection_import_t10 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -26.7459 | -0.830155 | 14 | 15 | Pose |
| Z19456024 | T21 native IFP available |
T21 selection_import_t21 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -26.7542 | -0.765818 | 14 | 11 | Pose |
| Z19456024 | T12 native IFP available |
T12 selection_import_t12 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -30.9076 | -0.930947 | 15 | 7 | Pose |
| Z19456024 | T11 native IFP available |
T11 selection_import_t11 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -24.1793 | -0.763464 | 16 | 3 | Pose |
| Z19456024 | T13 native IFP available |
T13 selection_import_t13 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -24.0255 | -0.91774 | 19 | 12 | Pose |
| Z19456024 | T03 native IFP available |
T03 selection_import_t03 |
0.814 | 1.000 | 0.469 | native_similarity | final_rank_score | -27.8131 | -0.872065 | 13 | 5 | Pose |
| Z19456024 | T08 native IFP available |
T08 selection_import_t08 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -31.3183 | -0.99353 | 13 | 8 | Pose |
| Z19456024 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -20.9193 | -0.690298 | 14 | 5 | Pose |
| Z19456024 | T16 native IFP available |
T16 selection_import_t16 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -24.207 | -0.70956 | 16 | 4 | Pose |