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 | T03 | T11 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0624
[H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1
|
0.875 | 0.814 | 6 | 0.78 | 0.88 | 0.82 | 0.77 | 0.85 | 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-TY0624 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -26.7171 | -1.04872 | 18 | 9 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.849 | 1.000 | 0.568 | native_similarity | final_rank_score | -19.7417 | -0.761361 | 14 | 7 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -20.4352 | -0.800187 | 17 | 5 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.5239 | -0.872696 | 14 | 4 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -32.9492 | -1.24065 | 14 | 6 | Pose |
| NMT-TY0624 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCCC3)nc2=O)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -20.5084 | -0.789524 | 14 | 7 | Pose |