4 compounds in matrix
6 best compound-target hits listed
6 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 | T01 | T03 | T05 | T11 | T15 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
Z29582968
[H]N(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)[C@H](Cc1ccccc1)c1nc2ccccc2n1[H]
|
0.953 | 0.861 | 3 | 0.84 | 0.79 | 0.95 | |||
|
Z29582968
[H]N(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)[C@@H](Cc1ccccc1)c1nc2ccccc2n1[H]
|
0.901 | 0.901 | 1 | 0.90 | |||||
|
Z29582968
[H]N(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)[C@H](Cc1ccccc1)c1nc2ccccc2n1[H]
|
0.855 | 0.855 | 1 | 0.86 | |||||
|
Z29582968
[H]N(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)[C@@H](Cc1ccccc1)c1nc2ccccc2n1[H]
|
0.815 | 0.815 | 1 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z29582968 [H]N(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)[C@H](Cc1ccccc1)c1nc2ccccc2n1[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -20.3694 | -0.594465 | 12 | 5 | Pose |
| Z29582968 [H]N(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)[C@@H](Cc1ccccc1)c1nc2ccccc2n1[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -24.3729 | -0.706864 | 18 | 6 | Pose |
| Z29582968 [H]N(C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)[C@H](Cc1ccccc1)c1nc2ccccc2n1[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -25.243 | -0.723454 | 20 | 1 | Pose |
| Z29582968 [H]N(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)[C@H](Cc1ccccc1)c1nc2ccccc2n1[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -31.709 | -0.850101 | 13 | 6 | Pose |
| Z29582968 [H]N(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)[C@@H](Cc1ccccc1)c1nc2ccccc2n1[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -27.5857 | -0.796022 | 17 | 3 | Pose |
| Z29582968 [H]N(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)[C@H](Cc1ccccc1)c1nc2ccccc2n1[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -21.8263 | -0.733856 | 20 | 2 | Pose |