4 compounds in matrix
21 best compound-target hits listed
21 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 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z44831771
[H]Oc1ccc(O[H])c(/C(C)=N\N([H])c2cccc(/C(O)=N/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1
|
0.925 | 0.890 | 5 | 0.86 | 0.89 | 0.93 | 0.87 | 0.91 | ||||||||||||||||
|
Z44831771
[H]Oc1ccc(O[H])c(/C(C)=N\N=C(/O)c2cccc(N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1
|
0.917 | 0.851 | 6 | 0.84 | 0.86 | 0.89 | 0.92 | 0.80 | 0.79 | |||||||||||||||
|
Z44831771
[H]Oc1ccc(O[H])c(/C(C)=N/Nc2cccc(C(=O)N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1
|
0.904 | 0.855 | 8 | 0.88 | 0.90 | 0.89 | 0.75 | 0.80 | 0.82 | 0.89 | 0.90 | |||||||||||||
|
Z44831771
[H]Oc1ccc(O[H])c(/C(C)=N\N=C(/O)c2cccc(N([H])/N=C(/C)c3cc(O[H])ccc3O[H])c2)c1
|
0.839 | 0.822 | 2 | 0.84 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N([H])c2cccc(/C(O)=N/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.925 | 1.000 | 0.787 | native_similarity | final_rank_score | -27.4463 | -0.798482 | 20 | 12 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N=C(/O)c2cccc(N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -27.0912 | -0.884359 | 15 | 5 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N([H])c2cccc(/C(O)=N/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T22 native IFP available |
T22 selection_import_t22 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -26.665 | -1.03902 | 22 | 14 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N/Nc2cccc(C(=O)N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -34.7577 | -0.941146 | 18 | 14 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N/Nc2cccc(C(=O)N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T04 native IFP available |
T04 selection_import_t04 |
0.901 | 1.000 | 0.716 | native_similarity | final_rank_score | -30.879 | -0.942522 | 14 | 7 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N/Nc2cccc(C(=O)N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -30.7908 | -1.04701 | 18 | 11 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N=C(/O)c2cccc(N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T09 native IFP available |
T09 selection_import_t09 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -31.1008 | -1.07835 | 19 | 9 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N/Nc2cccc(C(=O)N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.890 | 1.000 | 0.685 | native_similarity | final_rank_score | -21.3543 | -0.748819 | 13 | 7 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N([H])c2cccc(/C(O)=N/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.885 | 1.000 | 0.673 | native_similarity | final_rank_score | -36.6574 | -1.02054 | 15 | 8 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N/Nc2cccc(C(=O)N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -28.9224 | -1.00427 | 20 | 7 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N([H])c2cccc(/C(O)=N/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T13 native IFP available |
T13 selection_import_t13 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -27.3542 | -0.983333 | 22 | 13 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N=C(/O)c2cccc(N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -33.4208 | -1.12559 | 17 | 9 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N([H])c2cccc(/C(O)=N/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T06 native IFP available |
T06 selection_import_t06 |
0.856 | 1.000 | 0.590 | native_similarity | final_rank_score | -23.302 | -0.789482 | 21 | 8 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N=C(/O)c2cccc(N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T05 native IFP available |
T05 selection_import_t05 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -33.8225 | -1.08514 | 16 | 10 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N=C(/O)c2cccc(N([H])/N=C(/C)c3cc(O[H])ccc3O[H])c2)c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.839 | 1.000 | 0.541 | native_similarity | final_rank_score | -32.7618 | -1.18447 | 16 | 8 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N/Nc2cccc(C(=O)N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -29.2761 | -1.03419 | 15 | 14 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N=C(/O)c2cccc(N([H])/N=C(/C)c3cc(O[H])ccc3O[H])c2)c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -26.4589 | -0.766451 | 16 | 11 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N/Nc2cccc(C(=O)N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -26.8801 | -0.947279 | 21 | 11 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N=C(/O)c2cccc(N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -22.6215 | -0.851297 | 13 | 8 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N\N=C(/O)c2cccc(N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -17.9665 | -0.829169 | 14 | 4 | Pose |
| Z44831771 [H]Oc1ccc(O[H])c(/C(C)=N/Nc2cccc(C(=O)N([H])/N=C(\C)c3cc(O[H])ccc3O[H])c2)c1 |
T16 native IFP available |
T16 selection_import_t16 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -33.8612 | -0.859572 | 13 | 8 | Pose |