2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49638306 | T22 native IFP available |
T22 selection_import_t22 |
0.939 | 1.000 | 0.824 | native_similarity | final_rank_score | -31.2989 | -1.15112 | 22 | 12 | Pose |
| Z49638306 | T10 native IFP available |
T10 selection_import_t10 |
0.924 | 1.000 | 0.783 | native_similarity | final_rank_score | -31.267 | -1.07037 | 18 | 12 | Pose |
| Z49638306 | T21 native IFP available |
T21 selection_import_t21 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -34.63 | -0.980801 | 16 | 7 | Pose |
| Z49638306 | T02 native IFP available |
T02 selection_import_t02 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -21.9565 | -0.910572 | 18 | 8 | Pose |
| Z49638306 | T20 native IFP available |
T20 selection_import_t20 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -25.3759 | -0.756591 | 12 | 10 | Pose |
| Z49638306 | T12 native IFP available |
T12 selection_import_t12 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -25.6236 | -0.904324 | 20 | 8 | Pose |
| Z49638306 | T11 native IFP available |
T11 selection_import_t11 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -21.6784 | -0.794952 | 14 | 7 | Pose |
| Z49638306 | T08 native IFP available |
T08 selection_import_t08 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -37.7354 | -1.21986 | 14 | 9 | Pose |
| Z49638306 | T05 native IFP available |
T05 selection_import_t05 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -32.6909 | -0.94378 | 12 | 6 | Pose |
| Z49638306 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -26.3523 | -0.780324 | 13 | 4 | Pose |
| Z49638306 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -21.2671 | -0.71915 | 15 | 8 | Pose |
| Z49638306 | T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -24.3755 | -0.799974 | 18 | 4 | Pose |
| Z49638306 | T09 native IFP available |
T09 selection_import_t09 |
0.765 | 1.000 | 0.329 | native_similarity | final_rank_score | -31.2835 | -0.974088 | 12 | 7 | Pose |
| Z49638306 | T19 native IFP available |
T19 selection_import_t19 |
0.755 | 1.000 | 0.300 | native_similarity | final_rank_score | -37.6676 | -1.0501 | 20 | 7 | Pose |
| Z49638306 | T03 native IFP available |
T03 selection_import_t03 |
0.747 | 1.000 | 0.277 | native_similarity | final_rank_score | -32.5822 | -1.07455 | 12 | 7 | Pose |
| Z49638306 | T16 native IFP available |
T16 selection_import_t16 |
0.745 | 1.000 | 0.270 | native_similarity | final_rank_score | -27.6702 | -0.865923 | 14 | 5 | Pose |
| Z49638306 | T15 native IFP available |
T15 selection_import_t15 |
0.727 | 1.000 | 0.221 | native_similarity | final_rank_score | -23.4452 | -0.794232 | 11 | 7 | Pose |