2 compounds in matrix
21 best compound-target hits listed
21 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44847963 | T10 native IFP available |
T10 selection_import_t10 |
0.934 | 1.000 | 0.813 | native_similarity | final_rank_score | -30.1181 | -0.952839 | 20 | 12 | Pose |
| Z44847963 | T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.755 | native_similarity | final_rank_score | -25.6886 | -0.798773 | 15 | 8 | Pose |
| Z44847963 | T08 native IFP available |
T08 selection_import_t08 |
0.896 | 1.000 | 0.703 | native_similarity | final_rank_score | -33.3892 | -1.05901 | 17 | 7 | Pose |
| Z44847963 | T11 native IFP available |
T11 selection_import_t11 |
0.894 | 1.000 | 0.698 | native_similarity | final_rank_score | -30.3793 | -0.997616 | 15 | 6 | Pose |
| Z44847963 | T07 native IFP available |
T07 selection_import_t07 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -35.0127 | -1.09943 | 16 | 9 | Pose |
| Z44847963 | T12 native IFP available |
T12 selection_import_t12 |
0.882 | 1.000 | 0.664 | native_similarity | final_rank_score | -23.145 | -0.917764 | 16 | 6 | Pose |
| Z44847963 | T22 native IFP available |
T22 selection_import_t22 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -30.8753 | -1.06966 | 29 | 11 | Pose |
| Z44847963 | T05 native IFP available |
T05 selection_import_t05 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -22.1691 | -0.930582 | 11 | 7 | Pose |
| Z44847963 | T20 native IFP available |
T20 selection_import_t20 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -23.5686 | -0.824135 | 9 | 7 | Pose |
| Z44847963 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -31.1212 | -0.896059 | 18 | 6 | Pose |
| Z44847963 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -35.2818 | -0.947142 | 18 | 6 | Pose |
| Z44847963 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -20.6308 | -0.827772 | 18 | 5 | Pose |
| Z44847963 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -21.158 | -0.713014 | 13 | 3 | Pose |
| Z44847963 | T17 native IFP available |
T17 selection_import_t17 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -25.6577 | -0.862379 | 17 | 7 | Pose |
| Z44847963 | T04 native IFP available |
T04 selection_import_t04 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -23.397 | -0.892234 | 15 | 9 | Pose |
| Z44847963 | T06 native IFP available |
T06 selection_import_t06 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -24.9974 | -0.737507 | 17 | 1 | Pose |
| Z44847963 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -22.5547 | -0.919152 | 18 | 4 | Pose |
| Z44847963 | T16 native IFP available |
T16 selection_import_t16 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -25.1003 | -0.750125 | 14 | 6 | Pose |
| Z44847963 | T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -22.0757 | -0.767574 | 18 | 6 | Pose |
| Z44847963 | T03 native IFP available |
T03 selection_import_t03 |
0.765 | 1.000 | 0.328 | native_similarity | final_rank_score | -30.5149 | -0.998852 | 16 | 7 | Pose |
| Z44847963 | T19 native IFP available |
T19 selection_import_t19 |
0.750 | 1.000 | 0.286 | native_similarity | final_rank_score | -27.4665 | -1.03765 | 11 | 7 | Pose |