3 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 | T11 | T14 | T16 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|
|
Z56850314
[H]Oc1c([C@@H](c2ccccc2O)N([H])c2nccs2)ccc2cccnc12
|
0.859 | 0.824 | 4 | 0.86 | 0.81 | 0.83 | 0.79 | ||
|
Z56850314
[H]Oc1ccccc1[C@@H](c1ccc2cccnc2c1O[H])N([H])c1nccs1
|
0.766 | 0.766 | 1 | 0.77 | |||||
|
Z56850314
[H]Oc1ccccc1[C@@H](c1ccc2ccc[n+]([H])c2c1O)N([H])c1nccs1
|
0.710 | 0.710 | 1 | 0.71 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56850314 [H]Oc1c([C@@H](c2ccccc2O)N([H])c2nccs2)ccc2cccnc12 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -21.407 | -0.871699 | 12 | 5 | Pose |
| Z56850314 [H]Oc1c([C@@H](c2ccccc2O)N([H])c2nccs2)ccc2cccnc12 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -14.4174 | -0.69392 | 6 | 5 | Pose |
| Z56850314 [H]Oc1c([C@@H](c2ccccc2O)N([H])c2nccs2)ccc2cccnc12 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -17.2871 | -0.699454 | 10 | 5 | Pose |
| Z56850314 [H]Oc1c([C@@H](c2ccccc2O)N([H])c2nccs2)ccc2cccnc12 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -20.0421 | -0.716333 | 11 | 5 | Pose |
| Z56850314 [H]Oc1ccccc1[C@@H](c1ccc2cccnc2c1O[H])N([H])c1nccs1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.766 | 1.000 | 0.331 | native_similarity | final_rank_score | -20.5643 | -0.868428 | 13 | 6 | Pose |
| Z56850314 [H]Oc1ccccc1[C@@H](c1ccc2ccc[n+]([H])c2c1O)N([H])c1nccs1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.710 | 1.000 | 0.171 | native_similarity | final_rank_score | -35.9316 | -1.4015 | 20 | 7 | Pose |