1 compounds in matrix
17 best compound-target hits listed
17 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 | T02 | T03 | T04 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z56768366
[H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12
|
0.922 | 0.832 | 17 | 0.91 | 0.83 | 0.90 | 0.83 | 0.90 | 0.83 | 0.76 | 0.88 | 0.75 | 0.88 | 0.82 | 0.78 | 0.78 | 0.75 | 0.81 | 0.78 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -18.8371 | -0.707354 | 12 | 3 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -22.5653 | -0.920653 | 17 | 9 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T07 native IFP available |
T07 selection_import_t07 |
0.899 | 1.000 | 0.712 | native_similarity | final_rank_score | -32.6657 | -1.17165 | 19 | 5 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T03 native IFP available |
T03 selection_import_t03 |
0.897 | 1.000 | 0.707 | native_similarity | final_rank_score | -25.2468 | -0.96341 | 20 | 1 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -27.3774 | -1.09071 | 16 | 9 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T10 native IFP available |
T10 selection_import_t10 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -25.8511 | -0.851044 | 13 | 6 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -26.4937 | -1.20348 | 18 | 4 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -24.5843 | -0.876449 | 18 | 1 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T04 native IFP available |
T04 selection_import_t04 |
0.832 | 1.000 | 0.521 | native_similarity | final_rank_score | -22.236 | -0.838818 | 15 | 1 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T13 native IFP available |
T13 selection_import_t13 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -30.6157 | -1.10026 | 16 | 5 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T17 native IFP available |
T17 selection_import_t17 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -16.5141 | -0.766219 | 18 | 5 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T14 native IFP available |
T14 selection_import_t14 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -21.3907 | -0.897584 | 15 | 7 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T15 native IFP available |
T15 selection_import_t15 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -25.3055 | -0.826268 | 11 | 8 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T19 native IFP available |
T19 selection_import_t19 |
0.780 | 1.000 | 0.370 | native_similarity | final_rank_score | -30.5543 | -1.12423 | 18 | 8 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -24.0506 | -0.909917 | 16 | 6 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T16 native IFP available |
T16 selection_import_t16 |
0.752 | 1.000 | 0.291 | native_similarity | final_rank_score | -22.8091 | -0.833109 | 11 | 6 | Pose |
| Z56768366 [H]Oc1ccc(N([H])S(=O)(=O)c2ccc(Cl)cc2)cc1-c1c(O[H])ccc2ccccc12 |
T11 native IFP available |
T11 selection_import_t11 |
0.751 | 1.000 | 0.288 | native_similarity | final_rank_score | -26.5745 | -0.897538 | 17 | 4 | Pose |