2 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z18551701 | T11 native IFP available |
T11 selection_import_t11 |
0.900 | 1.000 | 0.713 | native_similarity | final_rank_score | -21.6251 | -0.845392 | 15 | 7 | Pose |
| Z18551701 | T17 native IFP available |
T17 selection_import_t17 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -17.9154 | -0.744151 | 18 | 7 | Pose |
| Z18551701 | T03 native IFP available |
T03 selection_import_t03 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -27.6652 | -0.996473 | 20 | 2 | Pose |
| Z18551701 | T12 native IFP available |
T12 selection_import_t12 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -24.9893 | -0.87636 | 16 | 10 | Pose |
| Z18551701 | T09 native IFP available |
T09 selection_import_t09 |
0.861 | 1.000 | 0.602 | native_similarity | final_rank_score | -25.7656 | -0.860182 | 18 | 1 | Pose |
| Z18551701 | T01 native IFP available |
T01 selection_import_t01 |
0.859 | 1.000 | 0.599 | native_similarity | final_rank_score | -27.4139 | -0.847561 | 19 | 1 | Pose |
| Z18551701 | T13 native IFP available |
T13 selection_import_t13 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -24.6186 | -0.961077 | 19 | 9 | Pose |
| Z18551701 | T20 native IFP available |
T20 selection_import_t20 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -16.7251 | -0.636352 | 13 | 6 | Pose |
| Z18551701 | T08 native IFP available |
T08 selection_import_t08 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -23.2357 | -1.03109 | 18 | 4 | Pose |
| Z18551701 | T06 native IFP available |
T06 selection_import_t06 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -22.0344 | -0.848526 | 21 | 2 | Pose |
| Z18551701 | T07 native IFP available |
T07 selection_import_t07 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -23.1066 | -0.997941 | 19 | 5 | Pose |
| Z18551701 | T02 native IFP available |
T02 selection_import_t02 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -22.7668 | -0.82458 | 18 | 3 | Pose |
| Z18551701 | T14 native IFP available |
T14 selection_import_t14 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -19.8725 | -0.750771 | 12 | 6 | Pose |