2 compounds in matrix
14 best compound-target hits listed
14 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK215 | T12 native IFP available |
T12 selection_import_t12 |
0.924 | 1.000 | 0.784 | native_similarity | final_rank_score | -26.5554 | -1.04592 | 16 | 12 | Pose |
| MK215 | T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -23.0251 | -0.841824 | 17 | 11 | Pose |
| MK215 | T01 native IFP available |
T01 selection_import_t01 |
0.893 | 1.000 | 0.693 | native_similarity | final_rank_score | -20.0103 | -0.894578 | 19 | 6 | Pose |
| MK215 | T02 native IFP available |
T02 selection_import_t02 |
0.890 | 1.000 | 0.684 | native_similarity | final_rank_score | -25.6982 | -0.919315 | 22 | 7 | Pose |
| MK215 | T11 native IFP available |
T11 selection_import_t11 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -17.9044 | -0.856627 | 17 | 6 | Pose |
| MK215 | T10 native IFP available |
T10 selection_import_t10 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -19.8913 | -0.948161 | 13 | 14 | Pose |
| MK215 | T13 native IFP available |
T13 selection_import_t13 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -26.4577 | -1.04357 | 19 | 9 | Pose |
| MK215 | T20 native IFP available |
T20 selection_import_t20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -15.8541 | -0.65051 | 9 | 4 | Pose |
| MK215 | T05 native IFP available |
T05 selection_import_t05 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -23.0078 | -0.975337 | 15 | 5 | Pose |
| MK215 | T22 native IFP available |
T22 selection_import_t22 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -28.1541 | -1.03812 | 17 | 16 | Pose |
| MK215 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -18.7773 | -0.782884 | 13 | 7 | Pose |
| MK215 | T14 native IFP available |
T14 selection_import_t14 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -27.3937 | -1.08458 | 15 | 10 | Pose |
| MK215 | T03 native IFP available |
T03 selection_import_t03 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -22.6233 | -0.926625 | 13 | 4 | Pose |
| MK215 | T19 native IFP available |
T19 selection_import_t19 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -28.622 | -1.0526 | 13 | 12 | Pose |