5 compounds in matrix
11 best compound-target hits listed
11 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 | T05 | T07 | T08 | T09 | T10 | T13 | T14 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z56891526
[H]Oc1ccc(/C=N/n2c(C)cs/c2=N/C)c(O)c1O[H]
|
0.948 | 0.830 | 2 | 0.71 | 0.95 | |||||||||
|
Z56891526
[H]Oc1ccc(/C=N\n2c(C)cs/c2=N\C)c(O[H])c1O[H]
|
0.894 | 0.870 | 3 | 0.82 | 0.89 | 0.89 | ||||||||
|
Z56891526
[H]Oc1c(O)ccc(/C=N/n2c(C)cs/c2=N\C)c1O[H]
|
0.882 | 0.882 | 2 | 0.88 | 0.88 | |||||||||
|
Z56891526
[H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](/[H])C)c(O[H])c1O[H]
|
0.814 | 0.805 | 2 | 0.80 | 0.81 | |||||||||
|
Z56891526
[H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](\[H])C)c(O[H])c1O[H]
|
0.784 | 0.779 | 2 | 0.77 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56891526 [H]Oc1ccc(/C=N/n2c(C)cs/c2=N/C)c(O)c1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.948 | 1.000 | 0.850 | native_similarity | final_rank_score | -23.6548 | -1.34099 | 17 | 9 | Pose |
| Z56891526 [H]Oc1ccc(/C=N\n2c(C)cs/c2=N\C)c(O[H])c1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -34.8227 | -1.94463 | 14 | 13 | Pose |
| Z56891526 [H]Oc1ccc(/C=N\n2c(C)cs/c2=N\C)c(O[H])c1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -30.9977 | -1.76246 | 14 | 11 | Pose |
| Z56891526 [H]Oc1c(O)ccc(/C=N/n2c(C)cs/c2=N\C)c1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.882 | 1.000 | 0.664 | native_similarity | final_rank_score | -17.0786 | -1.29645 | 14 | 11 | Pose |
| Z56891526 [H]Oc1c(O)ccc(/C=N/n2c(C)cs/c2=N\C)c1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -22.5993 | -1.53038 | 16 | 10 | Pose |
| Z56891526 [H]Oc1ccc(/C=N\n2c(C)cs/c2=N\C)c(O[H])c1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -22.1625 | -1.53696 | 9 | 8 | Pose |
| Z56891526 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](/[H])C)c(O[H])c1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -26.1058 | -1.44788 | 10 | 7 | Pose |
| Z56891526 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](/[H])C)c(O[H])c1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -22.2763 | -1.39628 | 17 | 5 | Pose |
| Z56891526 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](\[H])C)c(O[H])c1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -20.98 | -1.34661 | 15 | 8 | Pose |
| Z56891526 [H]Oc1ccc(/C=N/n2c(C)cs/c2=[N+](\[H])C)c(O[H])c1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.775 | 1.000 | 0.357 | native_similarity | final_rank_score | -24.3589 | -1.40821 | 15 | 5 | Pose |
| Z56891526 [H]Oc1ccc(/C=N/n2c(C)cs/c2=N/C)c(O)c1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.712 | 1.000 | 0.176 | native_similarity | final_rank_score | -19.1385 | -1.17795 | 13 | 9 | Pose |