5 compounds in matrix
18 best compound-target hits listed
18 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 | T05 | T07 | T08 | T09 | T10 | T11 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z56932065
[H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](\[H])C(C)C)c(O[H])c1O[H]
|
0.891 | 0.854 | 2 | 0.82 | 0.89 | ||||||||||||||||
|
Z56932065
[H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=N\C(C)C)c(O)c1O[H]
|
0.883 | 0.794 | 4 | 0.81 | 0.76 | 0.88 | 0.72 | ||||||||||||||
|
Z56932065
[H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O)c1O[H]
|
0.876 | 0.831 | 7 | 0.82 | 0.88 | 0.88 | 0.87 | 0.82 | 0.79 | 0.77 | |||||||||||
|
Z56932065
[H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=N/C(C)C)c(O)c1O[H]
|
0.863 | 0.817 | 2 | 0.86 | 0.77 | ||||||||||||||||
|
Z56932065
[H]Oc1ccc(/C=N\n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O[H])c1O
|
0.802 | 0.785 | 3 | 0.78 | 0.77 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](\[H])C(C)C)c(O[H])c1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.891 | 1.000 | 0.689 | native_similarity | final_rank_score | -28.3862 | -1.04149 | 16 | 9 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=N\C(C)C)c(O)c1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -29.1104 | -1.18368 | 17 | 8 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O)c1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -29.1095 | -1.41845 | 18 | 10 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O)c1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -25.1177 | -1.36126 | 18 | 11 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O)c1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.870 | 1.000 | 0.627 | native_similarity | final_rank_score | -21.6302 | -1.0296 | 14 | 11 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=N/C(C)C)c(O)c1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.863 | 1.000 | 0.610 | native_similarity | final_rank_score | -23.1108 | -1.12106 | 15 | 15 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O)c1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -25.9897 | -1.07617 | 12 | 8 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O)c1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -25.8565 | -1.21637 | 19 | 4 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](\[H])C(C)C)c(O[H])c1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -29.4824 | -1.20209 | 19 | 5 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=N\C(C)C)c(O)c1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -28.1145 | -1.14229 | 19 | 6 | Pose |
| Z56932065 [H]Oc1ccc(/C=N\n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O[H])c1O |
T22 native IFP available |
T22 selection_import_t22 |
0.802 | 1.000 | 0.434 | native_similarity | final_rank_score | -30.4236 | -1.35516 | 19 | 12 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O)c1O[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -21.3529 | -0.977796 | 13 | 6 | Pose |
| Z56932065 [H]Oc1ccc(/C=N\n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O[H])c1O |
T03 native IFP available |
T03 selection_import_t03 |
0.784 | 1.000 | 0.384 | native_similarity | final_rank_score | -32.1084 | -1.16716 | 13 | 6 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O)c1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -21.2362 | -0.984654 | 18 | 6 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=N/C(C)C)c(O)c1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -23.0161 | -0.963577 | 15 | 5 | Pose |
| Z56932065 [H]Oc1ccc(/C=N\n2c(-c3cccs3)cs/c2=[N+](/[H])C(C)C)c(O[H])c1O |
T18 native IFP available |
T18 selection_import_t18 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -20.2124 | -0.840597 | 10 | 5 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=N\C(C)C)c(O)c1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.764 | 1.000 | 0.327 | native_similarity | final_rank_score | -21.6951 | -1.10135 | 17 | 9 | Pose |
| Z56932065 [H]Oc1ccc(/C=N/n2c(-c3cccs3)cs/c2=N\C(C)C)c(O)c1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.717 | 1.000 | 0.192 | native_similarity | final_rank_score | -26.326 | -1.39467 | 21 | 5 | Pose |