2 compounds in matrix
26 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK213 | T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.827 | native_similarity | final_rank_score | -26.2551 | -1.01323 | 17 | 13 | Pose |
| MK213 | T12 native IFP available |
T12 selection_import_t12 |
0.935 | 1.000 | 0.814 | native_similarity | final_rank_score | -27.2209 | -0.993468 | 16 | 10 | Pose |
| MK213 | T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -29.243 | -1.05337 | 18 | 13 | Pose |
| MK213 | T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -23.3047 | -0.90359 | 16 | 8 | Pose |
| MK213 | T01 native IFP available |
T01 selection_import_t01 |
0.918 | 1.000 | 0.764 | native_similarity | final_rank_score | -27.4791 | -0.858552 | 19 | 7 | Pose |
| MK213 | T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -24.6013 | -0.990465 | 19 | 12 | Pose |
| MK213 | T13 native IFP available |
T13 selection_import_t13 |
0.888 | 1.000 | 0.681 | native_similarity | final_rank_score | -30.5138 | -1.13906 | 18 | 11 | Pose |
| MK213 | T13 native IFP available |
T13 selection_import_t13 |
0.870 | 1.000 | 0.630 | native_similarity | final_rank_score | -30.2339 | -1.10423 | 20 | 10 | Pose |
| MK213 | T08 native IFP available |
T08 selection_import_t08 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -29.7477 | -1.13109 | 16 | 9 | Pose |
| MK213 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -19.6852 | -0.824137 | 12 | 7 | Pose |
| MK213 | T07 native IFP available |
T07 selection_import_t07 |
0.849 | 1.000 | 0.570 | native_similarity | final_rank_score | -30.931 | -1.24727 | 18 | 5 | Pose |
| MK213 | T14 native IFP available |
T14 selection_import_t14 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -22.0764 | -0.795591 | 13 | 7 | Pose |
| MK213 | T08 native IFP available |
T08 selection_import_t08 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -31.7677 | -1.16463 | 13 | 11 | Pose |
| MK213 | T02 native IFP available |
T02 selection_import_t02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -23.9953 | -0.870106 | 17 | 5 | Pose |
| MK213 | T11 native IFP available |
T11 selection_import_t11 |
0.821 | 1.000 | 0.490 | native_similarity | final_rank_score | -24.0478 | -0.876999 | 20 | 4 | Pose |
| MK213 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -20.4723 | -0.79049 | 16 | 4 | Pose |
| MK213 | T14 native IFP available |
T14 selection_import_t14 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -19.1475 | -0.776336 | 13 | 5 | Pose |
| MK213 | T05 native IFP available |
T05 selection_import_t05 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -27.2137 | -1.05865 | 11 | 11 | Pose |
| MK213 | T06 native IFP available |
T06 selection_import_t06 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -20.6159 | -0.825708 | 19 | 5 | Pose |
| MK213 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -16.1709 | -0.701211 | 15 | 2 | Pose |
| MK213 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -26.4284 | -0.941482 | 18 | 4 | Pose |
| MK213 | T17 native IFP available |
T17 selection_import_t17 |
0.784 | 1.000 | 0.382 | native_similarity | final_rank_score | -22.0335 | -0.809948 | 20 | 6 | Pose |
| MK213 | T09 native IFP available |
T09 selection_import_t09 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -26.2628 | -0.939642 | 17 | 3 | Pose |
| MK213 | T15 native IFP available |
T15 selection_import_t15 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -24.6948 | -0.921618 | 9 | 7 | Pose |
| MK213 | T02 native IFP available |
T02 selection_import_t02 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -26.3343 | -0.859805 | 12 | 3 | Pose |
| MK213 | T03 native IFP available |
T03 selection_import_t03 |
0.737 | 1.000 | 0.248 | native_similarity | final_rank_score | -25.9969 | -0.968338 | 13 | 6 | Pose |