1 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 | T04 | T11 | T14 | T15 | T18 |
|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0621
[H]N([H])c1nc(SC2CCCCC2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1
|
0.932 | 0.839 | 6 | 0.84 | 0.80 | 0.93 | 0.88 | 0.80 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0621 [H]N([H])c1nc(SC2CCCCC2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.932 | 1.000 | 0.804 | native_similarity | final_rank_score | -21.5775 | -0.721886 | 14 | 6 | Pose |
| NMT-TY0621 [H]N([H])c1nc(SC2CCCCC2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -20.9291 | -0.744188 | 14 | 9 | Pose |
| NMT-TY0621 [H]N([H])c1nc(SC2CCCCC2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -24.6089 | -0.862586 | 19 | 2 | Pose |
| NMT-TY0621 [H]N([H])c1nc(SC2CCCCC2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -24.1947 | -0.751606 | 16 | 1 | Pose |
| NMT-TY0621 [H]N([H])c1nc(SC2CCCCC2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -25.7673 | -0.845357 | 14 | 0 | Pose |
| NMT-TY0621 [H]N([H])c1nc(SC2CCCCC2)nc(O)c1N([H])S(=O)(=O)c1ccc(N([H])C(C)=O)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -20.3472 | -0.699217 | 11 | 5 | Pose |