1 compounds in matrix
11 best compound-target hits listed
11 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 | T04 | T08 | T10 | T11 | T12 | T14 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0957
[H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1
|
0.910 | 0.842 | 11 | 0.82 | 0.84 | 0.82 | 0.85 | 0.90 | 0.83 | 0.89 | 0.80 | 0.79 | 0.91 | 0.82 |
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-TY0957 [H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.910 | 1.000 | 0.743 | native_similarity | final_rank_score | -21.4298 | -0.81352 | 9 | 6 | Pose |
| NMT-TY0957 [H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1 |
T10 native IFP available |
T10 dockmulti_91311c650f2e_T10 |
0.901 | 1.000 | 0.716 | native_similarity | final_rank_score | -25.348 | -0.835605 | 16 | 12 | Pose |
| NMT-TY0957 [H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -21.477 | -0.950574 | 15 | 10 | Pose |
| NMT-TY0957 [H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -29.6345 | -1.0248 | 14 | 5 | Pose |
| NMT-TY0957 [H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -26.9265 | -1.00161 | 18 | 5 | Pose |
| NMT-TY0957 [H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -26.3636 | -0.893975 | 18 | 4 | Pose |
| NMT-TY0957 [H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -24.3823 | -0.830412 | 15 | 10 | Pose |
| NMT-TY0957 [H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -25.0636 | -0.968056 | 16 | 6 | Pose |
| NMT-TY0957 [H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -21.1136 | -0.746611 | 11 | 2 | Pose |
| NMT-TY0957 [H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -22.506 | -0.839408 | 14 | 6 | Pose |
| NMT-TY0957 [H]N([H])c1cccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCc3ccccc3)nc2=O)c1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -18.7173 | -0.730803 | 14 | 5 | Pose |