4 compounds in matrix
5 best compound-target hits listed
5 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 | T07 | T08 | T09 |
|---|---|---|---|---|---|---|---|---|
|
ulfkktlib_3721
[H]/[N+](=C/C1C(O)=C(C=[N+](C)C)c2ccccc21)CC/N=C/[C@@H]1C(=O)/C(=C\N(C)C)c2ccccc21
|
0.865 | 0.865 | 1 | 0.86 | ||||
|
ulfkktlib_3721
[H]OC1=C(C=[N+](C)C)c2ccccc2[C@H]1/C=N\CC/[N+]([H])=C\C1C(O)=C(C=[N+](C)C)c2ccccc21
|
0.822 | 0.822 | 1 | 0.82 | ||||
|
ulfkktlib_3721
[H]OC1=C(C=[N+](C)C)c2ccccc2[C@H]1/C=N/CC/[N+]([H])=C/C1C(O)=C(C=[N+](C)C)c2ccccc21
|
0.819 | 0.800 | 2 | 0.82 | 0.78 | |||
|
ulfkktlib_3721
[H]/[N+](=C/[C@H]1C(O)=C(C=[N+](C)C)c2ccccc21)CC/N=C\[C@@H]1C(=O)/C(=C\N(C)C)c2ccccc21
|
0.788 | 0.788 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_3721 [H]/[N+](=C/C1C(O)=C(C=[N+](C)C)c2ccccc21)CC/N=C/[C@@H]1C(=O)/C(=C\N(C)C)c2ccccc21 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -19.681 | -0.613021 | 19 | 0 | Pose |
| ulfkktlib_3721 [H]OC1=C(C=[N+](C)C)c2ccccc2[C@H]1/C=N\CC/[N+]([H])=C\C1C(O)=C(C=[N+](C)C)c2ccccc21 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -24.0287 | -0.683144 | 17 | 4 | Pose |
| ulfkktlib_3721 [H]OC1=C(C=[N+](C)C)c2ccccc2[C@H]1/C=N/CC/[N+]([H])=C/C1C(O)=C(C=[N+](C)C)c2ccccc21 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -16.9133 | -0.653889 | 18 | 1 | Pose |
| ulfkktlib_3721 [H]/[N+](=C/[C@H]1C(O)=C(C=[N+](C)C)c2ccccc21)CC/N=C\[C@@H]1C(=O)/C(=C\N(C)C)c2ccccc21 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -21.9922 | -0.682995 | 17 | 2 | Pose |
| ulfkktlib_3721 [H]OC1=C(C=[N+](C)C)c2ccccc2[C@H]1/C=N/CC/[N+]([H])=C/C1C(O)=C(C=[N+](C)C)c2ccccc21 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.781 | 1.000 | 0.374 | native_similarity | final_rank_score | -23.9467 | -0.910539 | 14 | 2 | Pose |