7 compounds in matrix
15 best compound-target hits listed
15 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC322 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -25.1959 | -0.996019 | 17 | 11 | Pose |
| TC322 | T21 native IFP available |
T21 selection_import_t21 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -21.7398 | -0.842945 | 16 | 14 | Pose |
| TC322 | T10 native IFP available |
T10 selection_import_t10 |
0.921 | 1.000 | 0.774 | native_similarity | final_rank_score | -20.7891 | -0.825681 | 18 | 11 | Pose |
| TC322 | T22 native IFP available |
T22 selection_import_t22 |
0.891 | 1.000 | 0.689 | native_similarity | final_rank_score | -26.7174 | -0.994833 | 25 | 8 | Pose |
| TC322 | T13 native IFP available |
T13 selection_import_t13 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -20.0049 | -0.89117 | 22 | 8 | Pose |
| TC322 | T08 native IFP available |
T08 selection_import_t08 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -22.7242 | -0.995215 | 19 | 8 | Pose |
| TC322 | T07 native IFP available |
T07 selection_import_t07 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -25.8237 | -1.03118 | 17 | 7 | Pose |
| TC322 | T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -22.9243 | -0.798842 | 20 | 7 | Pose |
| TC322 | T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -24.283 | -0.807286 | 18 | 5 | Pose |
| TC322 | T14 native IFP available |
T14 selection_import_t14 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -14.7614 | -0.759554 | 15 | 8 | Pose |
| TC322 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -15.7003 | -0.666612 | 10 | 6 | Pose |
| TC322 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -21.6564 | -0.771498 | 15 | 7 | Pose |
| TC322 | T17 native IFP available |
T17 selection_import_t17 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -22.3592 | -0.785464 | 20 | 6 | Pose |
| TC322 | T06 native IFP available |
T06 selection_import_t06 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -20.7484 | -0.835843 | 19 | 2 | Pose |
| TC322 | T03 native IFP available |
T03 selection_import_t03 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -19.8806 | -0.906888 | 14 | 5 | Pose |