4 compounds in matrix
10 best compound-target hits listed
10 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 | T03 | T05 | T09 | T11 | T13 | T14 | T17 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z44856623
[H]N(/N=C\c1c(C)nn(-c2ccccc2)c1Cl)C(O)=C1C=CC(=NS(=O)(=O)c2cccs2)C=C1
|
0.929 | 0.874 | 5 | 0.83 | 0.85 | 0.85 | 0.93 | 0.91 | |||||
|
Z44856623
[H]N(/N=C\c1c(C)nn(-c2ccccc2)c1Cl)C(=O)c1ccc(N([H])S(=O)(=O)c2cccs2)cc1
|
0.880 | 0.819 | 3 | 0.80 | 0.88 | 0.77 | |||||||
|
Z44856623
[H]N(/N=C/c1c(C)nn(-c2ccccc2)c1Cl)C(O)=C1C=CC(=NS(=O)(=O)c2cccs2)C=C1
|
0.859 | 0.859 | 1 | 0.86 | |||||||||
|
Z44856623
[H]N(/N=C/c1c(C)nn(-c2ccccc2)c1Cl)C(=O)c1ccc(N([H])S(=O)(=O)c2cccs2)cc1
|
0.750 | 0.750 | 1 | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44856623 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1Cl)C(O)=C1C=CC(=NS(=O)(=O)c2cccs2)C=C1 |
T20 native IFP available |
T20 selection_import_t20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -20.5229 | -0.598425 | 11 | 7 | Pose |
| Z44856623 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1Cl)C(O)=C1C=CC(=NS(=O)(=O)c2cccs2)C=C1 |
T22 native IFP available |
T22 selection_import_t22 |
0.905 | 1.000 | 0.730 | native_similarity | final_rank_score | -33.6865 | -1.0971 | 25 | 11 | Pose |
| Z44856623 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1Cl)C(=O)c1ccc(N([H])S(=O)(=O)c2cccs2)cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -23.6809 | -0.918857 | 20 | 11 | Pose |
| Z44856623 [H]N(/N=C/c1c(C)nn(-c2ccccc2)c1Cl)C(O)=C1C=CC(=NS(=O)(=O)c2cccs2)C=C1 |
T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -23.3464 | -0.768757 | 20 | 3 | Pose |
| Z44856623 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1Cl)C(O)=C1C=CC(=NS(=O)(=O)c2cccs2)C=C1 |
T05 native IFP available |
T05 selection_import_t05 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -29.6422 | -0.891537 | 17 | 8 | Pose |
| Z44856623 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1Cl)C(O)=C1C=CC(=NS(=O)(=O)c2cccs2)C=C1 |
T03 native IFP available |
T03 selection_import_t03 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -28.6113 | -0.861158 | 19 | 3 | Pose |
| Z44856623 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1Cl)C(O)=C1C=CC(=NS(=O)(=O)c2cccs2)C=C1 |
T02 native IFP available |
T02 selection_import_t02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -27.5151 | -0.829612 | 17 | 1 | Pose |
| Z44856623 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1Cl)C(=O)c1ccc(N([H])S(=O)(=O)c2cccs2)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -27.4867 | -0.862578 | 17 | 2 | Pose |
| Z44856623 [H]N(/N=C\c1c(C)nn(-c2ccccc2)c1Cl)C(=O)c1ccc(N([H])S(=O)(=O)c2cccs2)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -16.6151 | -0.709759 | 17 | 5 | Pose |
| Z44856623 [H]N(/N=C/c1c(C)nn(-c2ccccc2)c1Cl)C(=O)c1ccc(N([H])S(=O)(=O)c2cccs2)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.750 | 1.000 | 0.287 | native_similarity | final_rank_score | -21.4299 | -0.71285 | 20 | 4 | Pose |