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 | T02 | T06 | T07 | T09 | T10 | T12 | T13 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56864520 | 0.906 | 0.821 | 10 | 0.73 | 0.76 | 0.80 | 0.83 | 0.75 | 0.87 | 0.91 | 0.87 | 0.89 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56864520 | T12 native IFP available |
T12 selection_import_t12 |
0.906 | 1.000 | 0.730 | native_similarity | final_rank_score | -28.4978 | -1.05202 | 20 | 16 | Pose |
| Z56864520 | T21 native IFP available |
T21 selection_import_t21 |
0.886 | 1.000 | 0.673 | native_similarity | final_rank_score | -26.6575 | -0.874177 | 15 | 13 | Pose |
| Z56864520 | T13 native IFP available |
T13 selection_import_t13 |
0.869 | 1.000 | 0.626 | native_similarity | final_rank_score | -25.9639 | -1.03104 | 19 | 9 | Pose |
| Z56864520 | T10 native IFP available |
T10 selection_import_t10 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -27.0934 | -0.923998 | 15 | 13 | Pose |
| Z56864520 | T07 native IFP available |
T07 selection_import_t07 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -30.8922 | -1.09851 | 15 | 4 | Pose |
| Z56864520 | T22 native IFP available |
T22 selection_import_t22 |
0.804 | 1.000 | 0.439 | native_similarity | final_rank_score | -24.7821 | -1.12086 | 14 | 13 | Pose |
| Z56864520 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -23.985 | -0.883354 | 18 | 2 | Pose |
| Z56864520 | T02 native IFP available |
T02 selection_import_t02 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -23.0924 | -0.904163 | 16 | 5 | Pose |
| Z56864520 | T09 native IFP available |
T09 selection_import_t09 |
0.754 | 1.000 | 0.298 | native_similarity | final_rank_score | -29.2566 | -0.948105 | 11 | 6 | Pose |
| Z56864520 | T01 native IFP available |
T01 selection_import_t01 |
0.733 | 1.000 | 0.237 | native_similarity | final_rank_score | -28.199 | -0.950565 | 13 | 7 | Pose |