1 compounds in matrix
15 best compound-target hits listed
15 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 | T03 | T04 | T05 | T09 | T13 | T14 | T15 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19138088 | 0.894 | 0.822 | 15 | 0.89 | 0.81 | 0.87 | 0.89 | 0.83 | 0.77 | 0.82 | 0.77 | 0.83 | 0.74 | 0.79 | 0.70 | 0.83 | 0.89 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19138088 | T21 native IFP available |
T21 selection_import_t21 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -23.9414 | -0.800489 | 17 | 10 | Pose |
| Z19138088 | T04 native IFP available |
T04 selection_import_t04 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -19.3973 | -0.793642 | 14 | 6 | Pose |
| Z19138088 | T01 native IFP available |
T01 selection_import_t01 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -25.2435 | -0.819442 | 21 | 6 | Pose |
| Z19138088 | T22 native IFP available |
T22 selection_import_t22 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -27.5375 | -0.979467 | 15 | 10 | Pose |
| Z19138088 | T03 native IFP available |
T03 selection_import_t03 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -26.4904 | -0.816749 | 18 | 4 | Pose |
| Z19138088 | T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -16.9942 | -0.591573 | 14 | 5 | Pose |
| Z19138088 | T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -19.7364 | -0.726729 | 15 | 7 | Pose |
| Z19138088 | T05 native IFP available |
T05 selection_import_t05 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -30.1156 | -0.993151 | 15 | 5 | Pose |
| Z19138088 | T13 native IFP available |
T13 selection_import_t13 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -27.5266 | -0.834923 | 20 | 11 | Pose |
| Z19138088 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -22.134 | -0.760382 | 18 | 3 | Pose |
| Z19138088 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -18.4382 | -0.633858 | 15 | 7 | Pose |
| Z19138088 | T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -23.9203 | -0.712407 | 17 | 8 | Pose |
| Z19138088 | T09 native IFP available |
T09 selection_import_t09 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -19.7508 | -0.787007 | 14 | 5 | Pose |
| Z19138088 | T17 native IFP available |
T17 selection_import_t17 |
0.741 | 1.000 | 0.259 | native_similarity | final_rank_score | -23.752 | -0.72761 | 16 | 6 | Pose |
| Z19138088 | T19 native IFP available |
T19 selection_import_t19 |
0.701 | 1.000 | 0.146 | native_similarity | final_rank_score | -27.1777 | -0.930222 | 21 | 3 | Pose |