1 compounds in matrix
3 best compound-target hits listed
3 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 | T06 | T15 | T16 |
|---|---|---|---|---|---|---|
|
NMT-TY0404
[H]N([H])c1c(N([H])S(=O)(=O)c2ccccc2)c(O)nc(=S)n1[H]
|
0.880 | 0.819 | 3 | 0.88 | 0.81 | 0.76 |
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-TY0404 [H]N([H])c1c(N([H])S(=O)(=O)c2ccccc2)c(O)nc(=S)n1[H] |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -20.9899 | -1.11773 | 16 | 6 | Pose |
| NMT-TY0404 [H]N([H])c1c(N([H])S(=O)(=O)c2ccccc2)c(O)nc(=S)n1[H] |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -27.3657 | -1.44348 | 14 | 9 | Pose |
| NMT-TY0404 [H]N([H])c1c(N([H])S(=O)(=O)c2ccccc2)c(O)nc(=S)n1[H] |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.763 | 1.000 | 0.322 | native_similarity | final_rank_score | -27.3571 | -1.44374 | 14 | 8 | Pose |