6 compounds in matrix
17 best compound-target hits listed
17 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 | T08 | T09 | T10 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56911531 | 0.906 | 0.843 | 2 | 0.91 | 0.78 | |||||||||||||||
| Z56911531 | 0.904 | 0.865 | 3 | 0.81 | 0.90 | 0.88 | ||||||||||||||
| Z56911531 | 0.902 | 0.833 | 3 | 0.80 | 0.90 | 0.80 | ||||||||||||||
| Z56911531 | 0.893 | 0.846 | 3 | 0.82 | 0.83 | 0.89 | ||||||||||||||
| Z56911531 | 0.859 | 0.781 | 4 | 0.86 | 0.82 | 0.71 | 0.73 | |||||||||||||
| Z56911531 | 0.802 | 0.789 | 2 | 0.78 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56911531 | T08 native IFP available |
T08 selection_import_t08 |
0.906 | 1.000 | 0.733 | native_similarity | final_rank_score | -31.7812 | -1.44495 | 15 | 11 | Pose |
| Z56911531 | T20 native IFP available |
T20 selection_import_t20 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -18.2955 | -0.88905 | 10 | 6 | Pose |
| Z56911531 | T12 native IFP available |
T12 selection_import_t12 |
0.902 | 1.000 | 0.721 | native_similarity | final_rank_score | -18.7928 | -1.1748 | 19 | 11 | Pose |
| Z56911531 | T10 native IFP available |
T10 selection_import_t10 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -23.1072 | -1.04218 | 15 | 9 | Pose |
| Z56911531 | T21 native IFP available |
T21 selection_import_t21 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -20.1503 | -1.1628 | 18 | 10 | Pose |
| Z56911531 | T13 native IFP available |
T13 selection_import_t13 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -29.4642 | -1.28704 | 15 | 8 | Pose |
| Z56911531 | T09 native IFP available |
T09 selection_import_t09 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -30.8904 | -1.23622 | 18 | 7 | Pose |
| Z56911531 | T14 native IFP available |
T14 selection_import_t14 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -28.7087 | -1.21136 | 10 | 9 | Pose |
| Z56911531 | T03 native IFP available |
T03 selection_import_t03 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -30.6033 | -1.25295 | 17 | 8 | Pose |
| Z56911531 | T01 native IFP available |
T01 selection_import_t01 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -28.0434 | -1.44427 | 18 | 6 | Pose |
| Z56911531 | T22 native IFP available |
T22 selection_import_t22 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -33.0496 | -1.53688 | 19 | 12 | Pose |
| Z56911531 | T15 native IFP available |
T15 selection_import_t15 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -20.2108 | -1.04038 | 12 | 7 | Pose |
| Z56911531 | T02 native IFP available |
T02 selection_import_t02 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -28.2185 | -1.32078 | 17 | 4 | Pose |
| Z56911531 | T16 native IFP available |
T16 selection_import_t16 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -23.9617 | -1.1221 | 15 | 9 | Pose |
| Z56911531 | T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -21.5142 | -0.9424 | 8 | 6 | Pose |
| Z56911531 | T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.238 | native_similarity | final_rank_score | -30.9174 | -1.48722 | 19 | 5 | Pose |
| Z56911531 | T17 native IFP available |
T17 selection_import_t17 |
0.710 | 1.000 | 0.173 | native_similarity | final_rank_score | -22.4141 | -1.02184 | 14 | 8 | Pose |