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 | T06 | T07 | T08 | T09 | T11 | T12 | T13 | T15 | T16 | T17 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56815073 | 0.922 | 0.823 | 15 | 0.84 | 0.81 | 0.84 | 0.80 | 0.80 | 0.84 | 0.83 | 0.74 | 0.89 | 0.86 | 0.92 | 0.84 | 0.73 | 0.77 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56815073 | T13 native IFP available |
T13 selection_import_t13 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -23.1364 | -0.919049 | 21 | 13 | Pose |
| Z56815073 | T11 native IFP available |
T11 selection_import_t11 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -27.3427 | -0.81696 | 19 | 3 | Pose |
| Z56815073 | T12 native IFP available |
T12 selection_import_t12 |
0.863 | 1.000 | 0.607 | native_similarity | final_rank_score | -29.2301 | -0.870778 | 16 | 13 | Pose |
| Z56815073 | T03 native IFP available |
T03 selection_import_t03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -32.0974 | -1.0072 | 18 | 3 | Pose |
| Z56815073 | T07 native IFP available |
T07 selection_import_t07 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -28.6522 | -1.04002 | 19 | 3 | Pose |
| Z56815073 | T01 native IFP available |
T01 selection_import_t01 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -29.9449 | -0.927569 | 16 | 4 | Pose |
| Z56815073 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -24.6089 | -0.867492 | 18 | 3 | Pose |
| Z56815073 | T08 native IFP available |
T08 selection_import_t08 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -29.9798 | -1.01993 | 17 | 1 | Pose |
| Z56815073 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -21.7278 | -0.656079 | 10 | 6 | Pose |
| Z56815073 | T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -28.8424 | -0.933418 | 19 | 4 | Pose |
| Z56815073 | T04 native IFP available |
T04 selection_import_t04 |
0.805 | 1.000 | 0.442 | native_similarity | final_rank_score | -21.1708 | -0.753505 | 16 | 0 | Pose |
| Z56815073 | T06 native IFP available |
T06 selection_import_t06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -17.56 | -0.758001 | 18 | 2 | Pose |
| Z56815073 | T17 native IFP available |
T17 selection_import_t17 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -25.1725 | -0.765666 | 20 | 7 | Pose |
| Z56815073 | T09 native IFP available |
T09 selection_import_t09 |
0.743 | 1.000 | 0.267 | native_similarity | final_rank_score | -26.7285 | -0.847734 | 14 | 5 | Pose |
| Z56815073 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -22.2969 | -0.725642 | 13 | 4 | Pose |