1 compounds in matrix
6 best compound-target hits listed
6 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 | T03 | T09 | T11 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
Z45925616
[H]N(C(=O)/C(=C\c1cccc(O)c1)c1nc2ccccc2s1)c1ccc(Cl)cc1
|
0.896 | 0.813 | 6 | 0.75 | 0.84 | 0.90 | 0.78 | 0.77 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z45925616 [H]N(C(=O)/C(=C\c1cccc(O)c1)c1nc2ccccc2s1)c1ccc(Cl)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -22.6751 | -0.801575 | 12 | 4 | Pose |
| Z45925616 [H]N(C(=O)/C(=C\c1cccc(O)c1)c1nc2ccccc2s1)c1ccc(Cl)cc1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -27.6293 | -0.870322 | 18 | 3 | Pose |
| Z45925616 [H]N(C(=O)/C(=C\c1cccc(O)c1)c1nc2ccccc2s1)c1ccc(Cl)cc1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -16.6977 | -0.577223 | 9 | 2 | Pose |
| Z45925616 [H]N(C(=O)/C(=C\c1cccc(O)c1)c1nc2ccccc2s1)c1ccc(Cl)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -17.1572 | -0.760193 | 13 | 2 | Pose |
| Z45925616 [H]N(C(=O)/C(=C\c1cccc(O)c1)c1nc2ccccc2s1)c1ccc(Cl)cc1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -21.605 | -0.735557 | 13 | 1 | Pose |
| Z45925616 [H]N(C(=O)/C(=C\c1cccc(O)c1)c1nc2ccccc2s1)c1ccc(Cl)cc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.755 | 1.000 | 0.299 | native_similarity | final_rank_score | -23.2398 | -0.790025 | 11 | 3 | Pose |