4 compounds in matrix
7 best compound-target hits listed
7 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 | T02 | T03 | T09 | T11 | T14 | T15 | T16 |
|---|---|---|---|---|---|---|---|---|---|---|
|
Z2786555116
[H]N(C(=O)c1cccnc1)[C@H](c1ccc(OC)cc1)c1cc(Cl)c2ccc[n+]([H])c2c1O
|
0.900 | 0.826 | 3 | 0.82 | 0.90 | 0.76 | ||||
|
Z2786555116
[H]N(C(=O)c1cccnc1)[C@@H](c1ccc(OC)cc1)c1cc(Cl)c2ccc[n+]([H])c2c1O
|
0.856 | 0.856 | 1 | 0.86 | ||||||
|
Z2786555116
[H]Oc1c([C@H](c2ccc(OC)cc2)N([H])C(=O)c2cccnc2)cc(Cl)c2cccnc12
|
0.810 | 0.810 | 1 | 0.81 | ||||||
|
Z2786555116
[H]Oc1c([C@@H](c2ccc(OC)cc2)N([H])C(=O)c2cccnc2)cc(Cl)c2cccnc12
|
0.786 | 0.761 | 2 | 0.74 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z2786555116 [H]N(C(=O)c1cccnc1)[C@H](c1ccc(OC)cc1)c1cc(Cl)c2ccc[n+]([H])c2c1O |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -26.6523 | -0.954123 | 17 | 3 | Pose |
| Z2786555116 [H]N(C(=O)c1cccnc1)[C@@H](c1ccc(OC)cc1)c1cc(Cl)c2ccc[n+]([H])c2c1O |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.856 | 1.000 | 0.589 | native_similarity | final_rank_score | -21.6178 | -0.782173 | 19 | 4 | Pose |
| Z2786555116 [H]N(C(=O)c1cccnc1)[C@H](c1ccc(OC)cc1)c1cc(Cl)c2ccc[n+]([H])c2c1O |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.823 | 1.000 | 0.493 | native_similarity | final_rank_score | -19.513 | -0.682302 | 17 | 2 | Pose |
| Z2786555116 [H]Oc1c([C@H](c2ccc(OC)cc2)N([H])C(=O)c2cccnc2)cc(Cl)c2cccnc12 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -21.8026 | -0.752651 | 11 | 4 | Pose |
| Z2786555116 [H]Oc1c([C@@H](c2ccc(OC)cc2)N([H])C(=O)c2cccnc2)cc(Cl)c2cccnc12 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -20.4819 | -0.692178 | 13 | 5 | Pose |
| Z2786555116 [H]N(C(=O)c1cccnc1)[C@H](c1ccc(OC)cc1)c1cc(Cl)c2ccc[n+]([H])c2c1O |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -20.5324 | -0.707757 | 14 | 6 | Pose |
| Z2786555116 [H]Oc1c([C@@H](c2ccc(OC)cc2)N([H])C(=O)c2cccnc2)cc(Cl)c2cccnc12 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.737 | 1.000 | 0.248 | native_similarity | final_rank_score | -18.059 | -0.670581 | 18 | 2 | Pose |