3 compounds in matrix
7 best compound-target hits listed
7 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.
| Compound | Best | Mean | Targets | T05 | T06 | T07 | T12 | T15 | T16 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|
|
ulfkktlib_2878
[H]N(C(=O)c1ccccc1)[C@H](C(=O)N([H])N([H])[H])c1c2ccccc2cc[n+]1[H]
|
0.858 | 0.816 | 5 | 0.84 | 0.84 | 0.77 | 0.76 | 0.86 | ||
|
ulfkktlib_2878
[H]N(C(=O)c1ccccc1)[C@H](C(=O)N([H])N([H])[H])c1nccc2ccccc12
|
0.855 | 0.855 | 1 | 0.85 | ||||||
|
ulfkktlib_2878
[H]N(C(=O)c1ccccc1)[C@@H](C(=O)N([H])N([H])[H])c1c2ccccc2cc[n+]1[H]
|
0.833 | 0.833 | 1 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_2878 [H]N(C(=O)c1ccccc1)[C@H](C(=O)N([H])N([H])[H])c1c2ccccc2cc[n+]1[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -33.5313 | -1.40698 | 20 | 9 | Pose |
| ulfkktlib_2878 [H]N(C(=O)c1ccccc1)[C@H](C(=O)N([H])N([H])[H])c1nccc2ccccc12 |
T05 native IFP available |
T05 selection_import_t05 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -26.2695 | -1.1627 | 13 | 9 | Pose |
| ulfkktlib_2878 [H]N(C(=O)c1ccccc1)[C@H](C(=O)N([H])N([H])[H])c1c2ccccc2cc[n+]1[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -23.8904 | -0.993582 | 17 | 7 | Pose |
| ulfkktlib_2878 [H]N(C(=O)c1ccccc1)[C@H](C(=O)N([H])N([H])[H])c1c2ccccc2cc[n+]1[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.843 | 1.000 | 0.550 | native_similarity | final_rank_score | -26.0864 | -1.11617 | 19 | 9 | Pose |
| ulfkktlib_2878 [H]N(C(=O)c1ccccc1)[C@@H](C(=O)N([H])N([H])[H])c1c2ccccc2cc[n+]1[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -30.2698 | -1.25371 | 17 | 1 | Pose |
| ulfkktlib_2878 [H]N(C(=O)c1ccccc1)[C@H](C(=O)N([H])N([H])[H])c1c2ccccc2cc[n+]1[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -29.7245 | -1.24985 | 14 | 10 | Pose |
| ulfkktlib_2878 [H]N(C(=O)c1ccccc1)[C@H](C(=O)N([H])N([H])[H])c1c2ccccc2cc[n+]1[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -28.0515 | -1.21106 | 14 | 9 | Pose |