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 | T03 | T11 | T18 |
|---|---|---|---|---|---|---|
|
NMT-TY0617
[H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])[H])cc2)c(O)nc(SCCC(C)C)n1[H]
|
0.851 | 0.825 | 3 | 0.85 | 0.83 | 0.80 |
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-TY0617 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])[H])cc2)c(O)nc(SCCC(C)C)n1[H] |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -27.5201 | -1.21664 | 17 | 11 | Pose |
| NMT-TY0617 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])[H])cc2)c(O)nc(SCCC(C)C)n1[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -27.9161 | -1.07919 | 18 | 6 | Pose |
| NMT-TY0617 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])[H])cc2)c(O)nc(SCCC(C)C)n1[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -20.5001 | -0.87688 | 13 | 5 | Pose |