7 compounds in matrix
16 best compound-target hits listed
16 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 | T06 | T07 | T08 | T09 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z56920485
[H]Oc1ccc(/C=N\n2c(C)cs/c2=[N+](/[H])C2CCCCC2)c(O[H])c1O[H]
|
0.932 | 0.932 | 2 | 0.93 | 0.93 | ||||||||||||||
|
Z56920485
[H]Oc1ccc(/C=N/n2c(C)cs/c2=N\C2CCCCC2)c(O[H])c1O[H]
|
0.902 | 0.819 | 2 | 0.90 | 0.73 | ||||||||||||||
|
Z56920485
[H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](\[H])C2CCCCC2)c(O[H])c1O[H]
|
0.902 | 0.840 | 5 | 0.82 | 0.85 | 0.81 | 0.82 | 0.90 | |||||||||||
|
Z56920485
[H]Oc1ccc(/C=N/n2c(C)cs/c2=N/C2CCCCC2)c(O[H])c1O[H]
|
0.866 | 0.866 | 1 | 0.87 | |||||||||||||||
|
Z56920485
[H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](/[H])C2CCCCC2)c(O[H])c1O[H]
|
0.866 | 0.847 | 3 | 0.83 | 0.87 | 0.85 | |||||||||||||
|
Z56920485
[H]Oc1ccc(/C=N\n2c(C)cs/c2=N\C2CCCCC2)c(O)c1O[H]
|
0.784 | 0.778 | 2 | 0.78 | 0.77 | ||||||||||||||
|
Z56920485
[H]Oc1ccc(/C=N\n2c(C)cs/c2=[N+](\[H])C2CCCCC2)c(O[H])c1O[H]
|
0.756 | 0.756 | 1 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56920485 [H]Oc1ccc(/C=N\n2c(C)cs/c2=[N+](/[H])C2CCCCC2)c(O[H])c1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.932 | 1.000 | 0.806 | native_similarity | final_rank_score | -34.4 | -1.54524 | 17 | 10 | Pose |
| Z56920485 [H]Oc1ccc(/C=N\n2c(C)cs/c2=[N+](/[H])C2CCCCC2)c(O[H])c1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.932 | 1.000 | 0.806 | native_similarity | final_rank_score | -32.6681 | -1.45057 | 17 | 11 | Pose |
| Z56920485 [H]Oc1ccc(/C=N/n2c(C)cs/c2=N\C2CCCCC2)c(O[H])c1O[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.902 | 1.000 | 0.720 | native_similarity | final_rank_score | -14.8004 | -1.02884 | 19 | 11 | Pose |
| Z56920485 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](\[H])C2CCCCC2)c(O[H])c1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -20.6275 | -1.01736 | 17 | 6 | Pose |
| Z56920485 [H]Oc1ccc(/C=N/n2c(C)cs/c2=N/C2CCCCC2)c(O[H])c1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -27.6558 | -1.329 | 17 | 8 | Pose |
| Z56920485 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](/[H])C2CCCCC2)c(O[H])c1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -23.8496 | -1.12249 | 17 | 5 | Pose |
| Z56920485 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](/[H])C2CCCCC2)c(O[H])c1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -22.767 | -0.964714 | 14 | 7 | Pose |
| Z56920485 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](\[H])C2CCCCC2)c(O[H])c1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.848 | 1.000 | 0.564 | native_similarity | final_rank_score | -25.785 | -1.17705 | 18 | 7 | Pose |
| Z56920485 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](/[H])C2CCCCC2)c(O[H])c1O[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -20.7679 | -1.12567 | 18 | 8 | Pose |
| Z56920485 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](\[H])C2CCCCC2)c(O[H])c1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -19.833 | -0.859971 | 11 | 5 | Pose |
| Z56920485 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](\[H])C2CCCCC2)c(O[H])c1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.821 | 1.000 | 0.487 | native_similarity | final_rank_score | -21.6702 | -1.13412 | 20 | 7 | Pose |
| Z56920485 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](\[H])C2CCCCC2)c(O[H])c1O[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -24.3762 | -0.963975 | 13 | 9 | Pose |
| Z56920485 [H]Oc1ccc(/C=N\n2c(C)cs/c2=N\C2CCCCC2)c(O)c1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -21.6796 | -1.13301 | 15 | 4 | Pose |
| Z56920485 [H]Oc1ccc(/C=N\n2c(C)cs/c2=N\C2CCCCC2)c(O)c1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.772 | 1.000 | 0.347 | native_similarity | final_rank_score | -22.1253 | -1.23278 | 11 | 7 | Pose |
| Z56920485 [H]Oc1ccc(/C=N\n2c(C)cs/c2=[N+](\[H])C2CCCCC2)c(O[H])c1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -27.4747 | -1.09007 | 14 | 6 | Pose |
| Z56920485 [H]Oc1ccc(/C=N/n2c(C)cs/c2=N\C2CCCCC2)c(O[H])c1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.735 | 1.000 | 0.243 | native_similarity | final_rank_score | -23.475 | -1.30436 | 17 | 5 | Pose |