1 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 | T08 | T11 | T18 |
|---|---|---|---|---|---|---|---|---|
|
NMT-TY0618
[H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCCCCC)nc2=O)cc1
|
0.882 | 0.850 | 5 | 0.88 | 0.86 | 0.87 | 0.84 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMT-TY0618 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCCCCC)nc2=O)cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.882 | 1.000 | 0.664 | native_similarity | final_rank_score | -23.725 | -1.0215 | 18 | 8 | Pose |
| NMT-TY0618 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCCCCC)nc2=O)cc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -27.6171 | -1.18431 | 15 | 11 | Pose |
| NMT-TY0618 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCCCCC)nc2=O)cc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -26.9003 | -1.12903 | 17 | 9 | Pose |
| NMT-TY0618 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCCCCC)nc2=O)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.840 | 1.000 | 0.542 | native_similarity | final_rank_score | -23.6974 | -0.967078 | 19 | 6 | Pose |
| NMT-TY0618 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SCCCCCC)nc2=O)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -19.165 | -0.767572 | 15 | 6 | Pose |