2 compounds in matrix
12 best compound-target hits listed
12 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 | T04 | T07 | T08 | T09 | T11 | T12 | T14 | T15 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z44848695
[H]Oc1cc(O)ccc1/C=N\N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
|
0.945 | 0.828 | 8 | 0.82 | 0.76 | 0.85 | 0.77 | 0.84 | 0.87 | 0.77 | 0.94 | ||||
|
Z44848695
[H]Oc1cc(O)ccc1/C=N/N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
|
0.886 | 0.823 | 4 | 0.81 | 0.84 | 0.76 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44848695 [H]Oc1cc(O)ccc1/C=N\N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -19.3192 | -0.596559 | 9 | 4 | Pose |
| Z44848695 [H]Oc1cc(O)ccc1/C=N/N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -27.8344 | -0.759998 | 16 | 7 | Pose |
| Z44848695 [H]Oc1cc(O)ccc1/C=N\N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -23.9373 | -0.687453 | 16 | 6 | Pose |
| Z44848695 [H]Oc1cc(O)ccc1/C=N\N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.849 | 1.000 | 0.568 | native_similarity | final_rank_score | -32.4439 | -0.991555 | 16 | 5 | Pose |
| Z44848695 [H]Oc1cc(O)ccc1/C=N/N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -17.3649 | -0.620321 | 17 | 4 | Pose |
| Z44848695 [H]Oc1cc(O)ccc1/C=N\N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -20.841 | -0.699602 | 16 | 4 | Pose |
| Z44848695 [H]Oc1cc(O)ccc1/C=N\N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -28.9271 | -0.921659 | 15 | 3 | Pose |
| Z44848695 [H]Oc1cc(O)ccc1/C=N/N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -28.027 | -0.938877 | 15 | 1 | Pose |
| Z44848695 [H]Oc1cc(O)ccc1/C=N\N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -23.7173 | -0.808723 | 14 | 3 | Pose |
| Z44848695 [H]Oc1cc(O)ccc1/C=N\N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.772 | 1.000 | 0.349 | native_similarity | final_rank_score | -22.6903 | -0.713098 | 13 | 6 | Pose |
| Z44848695 [H]Oc1cc(O)ccc1/C=N\N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.762 | 1.000 | 0.319 | native_similarity | final_rank_score | -19.1695 | -0.553721 | 13 | 1 | Pose |
| Z44848695 [H]Oc1cc(O)ccc1/C=N/N([H])C(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -22.7413 | -0.649184 | 13 | 2 | Pose |