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 | T02 | T03 | T07 | T12 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|
|
TC322
[H]/N=C(/CCc1ccc(O[H])c(O[H])c1)CC(=O)COC[C@@]1(C)CN([H])c2c(C)cc(C)c(C)c2O1
|
0.949 | 0.938 | 2 | 0.95 | 0.93 | ||||
|
TC322
[H]Oc1ccc(CCC(CC(=O)COC[C@]2(C)CN([H])c3c(C)cc(C)c(C)c3O2)=[N+]([H])[H])cc1O[H]
|
0.858 | 0.846 | 2 | 0.83 | 0.86 | ||||
|
TC322
[H]Oc1ccc(CCC(CC(=O)COC[C@]2(C)C[N+]([H])([H])c3c(C)cc(C)c(C)c3O2)=[N+]([H])[H])cc1O[H]
|
0.780 | 0.780 | 1 | 0.78 | |||||
|
TC322
[H]Oc1ccc(CCC(CC(=O)COC[C@@]2(C)C[N+]([H])([H])c3c(C)cc(C)c(C)c3O2)=[N+]([H])[H])cc1O[H]
|
0.766 | 0.766 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC322 [H]/N=C(/CCc1ccc(O[H])c(O[H])c1)CC(=O)COC[C@@]1(C)CN([H])c2c(C)cc(C)c(C)c2O1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.949 | 1.000 | 0.855 | native_similarity | final_rank_score | -17.1683 | -0.760959 | 17 | 13 | Pose |
| TC322 [H]/N=C(/CCc1ccc(O[H])c(O[H])c1)CC(=O)COC[C@@]1(C)CN([H])c2c(C)cc(C)c(C)c2O1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -21.7398 | -0.842945 | 16 | 14 | Pose |
| TC322 [H]Oc1ccc(CCC(CC(=O)COC[C@]2(C)CN([H])c3c(C)cc(C)c(C)c3O2)=[N+]([H])[H])cc1O[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.858 | 1.000 | 0.596 | native_similarity | final_rank_score | -25.8237 | -1.03118 | 17 | 7 | Pose |
| TC322 [H]Oc1ccc(CCC(CC(=O)COC[C@]2(C)CN([H])c3c(C)cc(C)c(C)c3O2)=[N+]([H])[H])cc1O[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -19.0616 | -0.788188 | 18 | 5 | Pose |
| TC322 [H]Oc1ccc(CCC(CC(=O)COC[C@]2(C)C[N+]([H])([H])c3c(C)cc(C)c(C)c3O2)=[N+]([H])[H])cc1O[H] |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -20.4223 | -0.709197 | 17 | 5 | Pose |
| TC322 [H]Oc1ccc(CCC(CC(=O)COC[C@@]2(C)C[N+]([H])([H])c3c(C)cc(C)c(C)c3O2)=[N+]([H])[H])cc1O[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -16.3351 | -0.652321 | 17 | 5 | Pose |