2 compounds in matrix
4 best compound-target hits listed
4 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 | T11 | T14 | T15 | T16 |
|---|---|---|---|---|---|---|---|
|
Z1880962221
[H]N([H])c1nc(N([H])c2ccc(N([H])C(=O)c3ccc(N([H])c4cc[n+]([H])c5ccccc45)cc3)cc2)cc(C)[n+]1[H]
|
0.848 | 0.811 | 2 | 0.85 | 0.77 | ||
|
Z1880962221
[H]N([H])c1nc(C)cc(N([H])c2ccc(N([H])C(=O)c3ccc(N([H])c4ccnc5ccccc45)cc3)cc2)n1
|
0.811 | 0.804 | 2 | 0.80 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1880962221 [H]N([H])c1nc(N([H])c2ccc(N([H])C(=O)c3ccc(N([H])c4cc[n+]([H])c5ccccc45)cc3)cc2)cc(C)[n+]1[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -19.244 | -0.714727 | 21 | 3 | Pose |
| Z1880962221 [H]N([H])c1nc(C)cc(N([H])c2ccc(N([H])C(=O)c3ccc(N([H])c4ccnc5ccccc45)cc3)cc2)n1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -20.9727 | -0.801202 | 17 | 3 | Pose |
| Z1880962221 [H]N([H])c1nc(C)cc(N([H])c2ccc(N([H])C(=O)c3ccc(N([H])c4ccnc5ccccc45)cc3)cc2)n1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -22.6053 | -0.762578 | 18 | 4 | Pose |
| Z1880962221 [H]N([H])c1nc(N([H])c2ccc(N([H])C(=O)c3ccc(N([H])c4cc[n+]([H])c5ccccc45)cc3)cc2)cc(C)[n+]1[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -20.5069 | -0.660703 | 17 | 7 | Pose |