1 compounds in matrix
11 best compound-target hits listed
11 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 | T06 | T07 | T08 | T09 | T11 | T14 | T15 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z235511374 | 0.871 | 0.809 | 11 | 0.87 | 0.80 | 0.81 | 0.83 | 0.83 | 0.77 | 0.85 | 0.78 | 0.79 | 0.73 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z235511374 | T01 native IFP available |
T01 selection_import_t01 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -23.8629 | -1.28181 | 18 | 6 | Pose |
| Z235511374 | T21 native IFP available |
T21 selection_import_t21 |
0.851 | 1.000 | 0.575 | native_similarity | final_rank_score | -24.5514 | -1.13066 | 14 | 11 | Pose |
| Z235511374 | T11 native IFP available |
T11 selection_import_t11 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -20.093 | -1.15 | 15 | 5 | Pose |
| Z235511374 | T07 native IFP available |
T07 selection_import_t07 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -31.914 | -1.5365 | 15 | 7 | Pose |
| Z235511374 | T08 native IFP available |
T08 selection_import_t08 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -30.4633 | -1.46125 | 16 | 8 | Pose |
| Z235511374 | T06 native IFP available |
T06 selection_import_t06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -25.036 | -1.12693 | 16 | 1 | Pose |
| Z235511374 | T03 native IFP available |
T03 selection_import_t03 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -22.5833 | -1.20811 | 14 | 5 | Pose |
| Z235511374 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -25.6991 | -1.1595 | 16 | 7 | Pose |
| Z235511374 | T14 native IFP available |
T14 selection_import_t14 |
0.779 | 1.000 | 0.367 | native_similarity | final_rank_score | -20.4526 | -0.992997 | 11 | 5 | Pose |
| Z235511374 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -24.1398 | -1.1663 | 15 | 5 | Pose |
| Z235511374 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -26.2212 | -1.4707 | 19 | 7 | Pose |