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 | T02 | T03 | T15 |
|---|---|---|---|---|---|---|
|
NMT-TY0608
[H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)nc(SCC)nc2N([H])[H])cc1
|
0.851 | 0.833 | 3 | 0.85 | 0.84 | 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-TY0608 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)nc(SCC)nc2N([H])[H])cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -27.6063 | -1.23878 | 15 | 7 | Pose |
| NMT-TY0608 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)nc(SCC)nc2N([H])[H])cc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -28.0234 | -1.30938 | 14 | 11 | Pose |
| NMT-TY0608 [H]N([H])c1ccc(S(=O)(=O)N([H])c2c(O)nc(SCC)nc2N([H])[H])cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -28.8892 | -1.32008 | 16 | 9 | Pose |