1 compounds in matrix
13 best compound-target hits listed
13 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 | T02 | T04 | T05 | T06 | T07 | T08 | T10 | T12 | T14 | T17 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19459210 | 0.949 | 0.843 | 13 | 0.81 | 0.86 | 0.82 | 0.90 | 0.87 | 0.83 | 0.87 | 0.95 | 0.81 | 0.79 | 0.73 | 0.83 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19459210 | T12 native IFP available |
T12 selection_import_t12 |
0.949 | 1.000 | 0.854 | native_similarity | final_rank_score | -25.164 | -1.02946 | 16 | 13 | Pose |
| Z19459210 | T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -19.5521 | -0.881209 | 18 | 15 | Pose |
| Z19459210 | T06 native IFP available |
T06 selection_import_t06 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -11.1465 | -0.744596 | 20 | 9 | Pose |
| Z19459210 | T10 native IFP available |
T10 selection_import_t10 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -19.6346 | -0.742034 | 13 | 11 | Pose |
| Z19459210 | T07 native IFP available |
T07 selection_import_t07 |
0.865 | 1.000 | 0.616 | native_similarity | final_rank_score | -27.8222 | -1.07537 | 17 | 8 | Pose |
| Z19459210 | T04 native IFP available |
T04 selection_import_t04 |
0.863 | 1.000 | 0.609 | native_similarity | final_rank_score | -20.3127 | -0.822339 | 13 | 6 | Pose |
| Z19459210 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -14.8384 | -0.667648 | 10 | 8 | Pose |
| Z19459210 | T08 native IFP available |
T08 selection_import_t08 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -27.1257 | -0.997956 | 18 | 7 | Pose |
| Z19459210 | T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.499 | native_similarity | final_rank_score | -19.2488 | -0.904158 | 13 | 9 | Pose |
| Z19459210 | T14 native IFP available |
T14 selection_import_t14 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -19.5103 | -0.733724 | 14 | 13 | Pose |
| Z19459210 | T02 native IFP available |
T02 selection_import_t02 |
0.806 | 1.000 | 0.446 | native_similarity | final_rank_score | -19.5984 | -0.801352 | 18 | 4 | Pose |
| Z19459210 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -12.1702 | -0.726205 | 19 | 7 | Pose |
| Z19459210 | T19 native IFP available |
T19 selection_import_t19 |
0.731 | 1.000 | 0.232 | native_similarity | final_rank_score | -28.7026 | -1.01092 | 22 | 6 | Pose |