2 compounds in matrix
9 best compound-target hits listed
9 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49638306 [H]Oc1ccc(/C(C)=N\N([H])C(=O)c2cc(-c3cccnc3)nc3ccccc23)c(O)c1 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -20.6491 | -0.629821 | 15 | 5 | Pose |
| Z49638306 [H]Oc1ccc(/C(C)=N/N([H])C(=O)c2cc(-c3cccnc3)nc3ccccc23)c(O)c1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -25.3759 | -0.756591 | 12 | 10 | Pose |
| Z49638306 [H]Oc1ccc(/C(C)=N\N([H])C(=O)c2cc(-c3cccnc3)nc3ccccc23)c(O)c1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -37.7354 | -1.21986 | 14 | 9 | Pose |
| Z49638306 [H]Oc1ccc(/C(C)=N\N([H])C(=O)c2cc(-c3cccnc3)nc3ccccc23)c(O)c1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -19.4954 | -0.565681 | 13 | 6 | Pose |
| Z49638306 [H]Oc1ccc(/C(C)=N/N([H])C(=O)c2cc(-c3cccnc3)nc3ccccc23)c(O)c1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -26.3523 | -0.780324 | 13 | 4 | Pose |
| Z49638306 [H]Oc1ccc(/C(C)=N/N([H])C(=O)c2cc(-c3cccnc3)nc3ccccc23)c(O)c1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -21.8826 | -0.686348 | 14 | 6 | Pose |
| Z49638306 [H]Oc1ccc(/C(C)=N/N([H])C(=O)c2cc(-c3cccnc3)nc3ccccc23)c(O)c1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -27.8134 | -0.775798 | 15 | 6 | Pose |
| Z49638306 [H]Oc1ccc(/C(C)=N\N([H])C(=O)c2cc(-c3cccnc3)nc3ccccc23)c(O)c1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.749 | 1.000 | 0.282 | native_similarity | final_rank_score | -26.671 | -0.84258 | 11 | 9 | Pose |
| Z49638306 [H]Oc1ccc(/C(C)=N/N([H])C(=O)c2cc(-c3cccnc3)nc3ccccc23)c(O)c1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.739 | 1.000 | 0.255 | native_similarity | final_rank_score | -28.0721 | -0.913857 | 19 | 8 | Pose |