2 compounds in matrix
14 best compound-target hits listed
14 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49719002 [H]Oc1c(O)ccc(/C=N/Nc2ccc(Cl)nn2)c1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.979 | 1.000 | 0.940 | native_similarity | final_rank_score | -29.2551 | -1.66906 | 16 | 16 | Pose |
| Z49719002 [H]Oc1c(O)ccc(/C=N/Nc2ccc(Cl)nn2)c1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.922 | 1.000 | 0.776 | native_similarity | final_rank_score | -25.5432 | -1.55687 | 14 | 13 | Pose |
| Z49719002 [H]Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O[H])c1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.877 | 1.000 | 0.648 | native_similarity | final_rank_score | -24.4922 | -1.41231 | 13 | 7 | Pose |
| Z49719002 [H]Oc1c(O)ccc(/C=N/Nc2ccc(Cl)nn2)c1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -35.1793 | -1.92622 | 14 | 12 | Pose |
| Z49719002 [H]Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O[H])c1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.839 | 1.000 | 0.541 | native_similarity | final_rank_score | -32.5191 | -1.98561 | 16 | 12 | Pose |
| Z49719002 [H]Oc1c(O)ccc(/C=N/Nc2ccc(Cl)nn2)c1O[H] |
T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -25.0906 | -1.64895 | 11 | 5 | Pose |
| Z49719002 [H]Oc1c(O)ccc(/C=N/Nc2ccc(Cl)nn2)c1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -41.2505 | -2.27302 | 13 | 13 | Pose |
| Z49719002 [H]Oc1c(O)ccc(/C=N/Nc2ccc(Cl)nn2)c1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -21.6706 | -1.52952 | 11 | 9 | Pose |
| Z49719002 [H]Oc1c(O)ccc(/C=N/Nc2ccc(Cl)nn2)c1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.797 | 1.000 | 0.420 | native_similarity | final_rank_score | -32.6489 | -1.96567 | 12 | 13 | Pose |
| Z49719002 [H]Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O[H])c1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.793 | 1.000 | 0.410 | native_similarity | final_rank_score | -19.4712 | -1.1547 | 6 | 12 | Pose |
| Z49719002 [H]Oc1c(O)ccc(/C=N/Nc2ccc(Cl)nn2)c1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -19.6979 | -1.13258 | 14 | 10 | Pose |
| Z49719002 [H]Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O[H])c1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -22.8459 | -1.27718 | 13 | 9 | Pose |
| Z49719002 [H]Oc1c(O)ccc(/C=N/Nc2ccc(Cl)nn2)c1O[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -22.0242 | -1.27997 | 13 | 6 | Pose |
| Z49719002 [H]Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O[H])c1O[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.726 | 1.000 | 0.218 | native_similarity | final_rank_score | -25.8961 | -1.66205 | 9 | 12 | Pose |