2 compounds in matrix
13 best compound-target hits listed
13 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 | T02 | T06 | T07 | T09 | T10 | T11 | T12 | T14 | T17 | T18 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z18509545
[H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O
|
0.954 | 0.861 | 7 | 0.86 | 0.82 | 0.83 | 0.89 | 0.88 | 0.95 | 0.79 | ||||||
|
Z18509545
[H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O
|
0.934 | 0.810 | 6 | 0.79 | 0.76 | 0.87 | 0.78 | 0.73 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T12 native IFP available |
T12 selection_import_t12 |
0.954 | 1.000 | 0.870 | native_similarity | final_rank_score | -26.9312 | -1.03918 | 16 | 11 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T21 native IFP available |
T21 selection_import_t21 |
0.934 | 1.000 | 0.812 | native_similarity | final_rank_score | -23.3667 | -0.865048 | 15 | 12 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T10 native IFP available |
T10 selection_import_t10 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -25.6601 | -0.930167 | 14 | 13 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T11 native IFP available |
T11 selection_import_t11 |
0.881 | 1.000 | 0.661 | native_similarity | final_rank_score | -23.2766 | -0.820794 | 13 | 6 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T17 native IFP available |
T17 selection_import_t17 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -21.3765 | -0.7654 | 14 | 3 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T02 native IFP available |
T02 selection_import_t02 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -25.8221 | -0.957756 | 18 | 1 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T09 native IFP available |
T09 selection_import_t09 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -21.9547 | -0.871795 | 17 | 2 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T07 native IFP available |
T07 selection_import_t07 |
0.823 | 1.000 | 0.496 | native_similarity | final_rank_score | -31.388 | -1.10204 | 17 | 3 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.402 | native_similarity | final_rank_score | -23.3199 | -0.904267 | 16 | 0 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T22 native IFP available |
T22 selection_import_t22 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -28.9651 | -1.08923 | 21 | 7 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T18 native IFP available |
T18 selection_import_t18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -19.7334 | -0.711603 | 13 | 6 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T14 native IFP available |
T14 selection_import_t14 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -21.3729 | -0.786036 | 14 | 4 | Pose |
| Z18509545 [H]N(Cc1ccc2c(c1)OCO2)C(=O)[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O |
T19 native IFP available |
T19 selection_import_t19 |
0.725 | 1.000 | 0.215 | native_similarity | final_rank_score | -32.3995 | -1.0974 | 19 | 6 | Pose |