5 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 | T01 | T02 | T03 | T04 | T10 | T11 | T12 | T13 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z56789391
[H]OC1=CC(=O)/C(=C(/O)N([H])/N=C/c2sc3ccccc3c2O[H])C=C1
|
0.944 | 0.896 | 3 | 0.83 | 0.94 | 0.91 | |||||||||||||
|
Z56789391
[H]Oc1ccc(C(=O)N([H])/N=C/c2sc3ccccc3c2O[H])c(O[H])c1
|
0.937 | 0.875 | 3 | 0.94 | 0.88 | 0.81 | |||||||||||||
|
Z56789391
[H]Oc1ccc(C(=O)N([H])/N=C\c2sc3ccccc3c2O[H])c(O[H])c1
|
0.896 | 0.797 | 7 | 0.81 | 0.75 | 0.81 | 0.90 | 0.78 | 0.75 | 0.78 | |||||||||
|
Z56789391
[H]OC1=CC(=O)/C(=C(/O)N([H])/N=C\c2sc3ccccc3c2O[H])C=C1
|
0.806 | 0.806 | 1 | 0.81 | |||||||||||||||
|
Z56789391
[H]OC1=CC(=O)C=C/C1=C(\O)N([H])/N=C\c1sc2ccccc2c1O[H]
|
0.764 | 0.748 | 2 | 0.76 | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56789391 [H]OC1=CC(=O)/C(=C(/O)N([H])/N=C/c2sc3ccccc3c2O[H])C=C1 |
T12 native IFP available |
T12 selection_import_t12 |
0.944 | 1.000 | 0.840 | native_similarity | final_rank_score | -28.1595 | -1.28188 | 16 | 9 | Pose |
| Z56789391 [H]Oc1ccc(C(=O)N([H])/N=C/c2sc3ccccc3c2O[H])c(O[H])c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.937 | 1.000 | 0.820 | native_similarity | final_rank_score | -27.0993 | -1.5379 | 17 | 16 | Pose |
| Z56789391 [H]OC1=CC(=O)/C(=C(/O)N([H])/N=C/c2sc3ccccc3c2O[H])C=C1 |
T21 native IFP available |
T21 selection_import_t21 |
0.910 | 1.000 | 0.743 | native_similarity | final_rank_score | -29.1881 | -1.35218 | 14 | 15 | Pose |
| Z56789391 [H]Oc1ccc(C(=O)N([H])/N=C\c2sc3ccccc3c2O[H])c(O[H])c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -21.359 | -1.11623 | 12 | 11 | Pose |
| Z56789391 [H]Oc1ccc(C(=O)N([H])/N=C/c2sc3ccccc3c2O[H])c(O[H])c1 |
T13 native IFP available |
T13 selection_import_t13 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -28.0283 | -1.30197 | 15 | 12 | Pose |
| Z56789391 [H]OC1=CC(=O)/C(=C(/O)N([H])/N=C/c2sc3ccccc3c2O[H])C=C1 |
T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.527 | native_similarity | final_rank_score | -28.0401 | -1.27329 | 14 | 4 | Pose |
| Z56789391 [H]Oc1ccc(C(=O)N([H])/N=C\c2sc3ccccc3c2O[H])c(O[H])c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -23.8142 | -1.13775 | 15 | 8 | Pose |
| Z56789391 [H]Oc1ccc(C(=O)N([H])/N=C\c2sc3ccccc3c2O[H])c(O[H])c1 |
T04 native IFP available |
T04 selection_import_t04 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -22.2131 | -1.0428 | 13 | 1 | Pose |
| Z56789391 [H]OC1=CC(=O)/C(=C(/O)N([H])/N=C\c2sc3ccccc3c2O[H])C=C1 |
T22 native IFP available |
T22 selection_import_t22 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -31.6482 | -1.46819 | 19 | 16 | Pose |
| Z56789391 [H]Oc1ccc(C(=O)N([H])/N=C/c2sc3ccccc3c2O[H])c(O[H])c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -15.9798 | -0.814991 | 9 | 5 | Pose |
| Z56789391 [H]Oc1ccc(C(=O)N([H])/N=C\c2sc3ccccc3c2O[H])c(O[H])c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -22.9728 | -1.0661 | 11 | 9 | Pose |
| Z56789391 [H]Oc1ccc(C(=O)N([H])/N=C\c2sc3ccccc3c2O[H])c(O[H])c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -23.7128 | -1.05764 | 15 | 7 | Pose |
| Z56789391 [H]OC1=CC(=O)C=C/C1=C(\O)N([H])/N=C\c1sc2ccccc2c1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -24.3349 | -0.949579 | 11 | 6 | Pose |
| Z56789391 [H]Oc1ccc(C(=O)N([H])/N=C\c2sc3ccccc3c2O[H])c(O[H])c1 |
T16 native IFP available |
T16 selection_import_t16 |
0.752 | 1.000 | 0.291 | native_similarity | final_rank_score | -25.5918 | -1.15166 | 11 | 8 | Pose |
| Z56789391 [H]Oc1ccc(C(=O)N([H])/N=C\c2sc3ccccc3c2O[H])c(O[H])c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.749 | 1.000 | 0.282 | native_similarity | final_rank_score | -24.6376 | -1.22661 | 11 | 10 | Pose |
| Z56789391 [H]OC1=CC(=O)C=C/C1=C(\O)N([H])/N=C\c1sc2ccccc2c1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.733 | 1.000 | 0.237 | native_similarity | final_rank_score | -30.4547 | -1.41622 | 16 | 10 | Pose |