4 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 | T07 | T11 | T14 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
Z56174642
[H]N(c1cccc[n+]1[H])[C@@H](c1cccnc1)c1ccc2cccnc2c1O
|
0.929 | 0.851 | 2 | 0.77 | 0.93 | ||||
|
Z56174642
[H]Oc1c([C@@H](c2cccnc2)N([H])c2ccccn2)ccc2cccnc12
|
0.896 | 0.896 | 1 | 0.90 | |||||
|
Z56174642
[H]Oc1c([C@H](c2cccnc2)N([H])c2ccccn2)ccc2cccnc12
|
0.847 | 0.787 | 2 | 0.85 | 0.73 | ||||
|
Z56174642
[H]N(c1cccc[n+]1[H])[C@H](c1cccnc1)c1ccc2cccnc2c1O
|
0.769 | 0.769 | 1 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56174642 [H]N(c1cccc[n+]1[H])[C@@H](c1cccnc1)c1ccc2cccnc2c1O |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.929 | 1.000 | 0.796 | native_similarity | final_rank_score | -17.4754 | -0.728224 | 11 | 6 | Pose |
| Z56174642 [H]Oc1c([C@@H](c2cccnc2)N([H])c2ccccn2)ccc2cccnc12 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -22.5298 | -0.937905 | 12 | 7 | Pose |
| Z56174642 [H]Oc1c([C@H](c2cccnc2)N([H])c2ccccn2)ccc2cccnc12 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -28.7424 | -1.11997 | 16 | 4 | Pose |
| Z56174642 [H]N(c1cccc[n+]1[H])[C@@H](c1cccnc1)c1ccc2cccnc2c1O |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -20.9385 | -0.873347 | 14 | 6 | Pose |
| Z56174642 [H]N(c1cccc[n+]1[H])[C@H](c1cccnc1)c1ccc2cccnc2c1O |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -19.3272 | -0.820968 | 12 | 3 | Pose |
| Z56174642 [H]Oc1c([C@H](c2cccnc2)N([H])c2ccccn2)ccc2cccnc12 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -19.5703 | -0.828671 | 10 | 6 | Pose |