1 compounds in matrix
7 best compound-target hits listed
7 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 | T06 | T08 | T11 | T15 | T16 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0622
[H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCC3)nc2=O)cc1
|
0.953 | 0.846 | 7 | 0.78 | 0.87 | 0.85 | 0.81 | 0.80 | 0.86 | 0.95 |
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-TY0622 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCC3)nc2=O)cc1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.953 | 1.000 | 0.867 | native_similarity | final_rank_score | -22.1976 | -0.859185 | 12 | 9 | Pose |
| NMT-TY0622 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCC3)nc2=O)cc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.869 | 1.000 | 0.625 | native_similarity | final_rank_score | -25.0395 | -0.951549 | 17 | 4 | Pose |
| NMT-TY0622 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCC3)nc2=O)cc1 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -22.1068 | -0.848591 | 16 | 7 | Pose |
| NMT-TY0622 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCC3)nc2=O)cc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -30.6567 | -1.23379 | 14 | 10 | Pose |
| NMT-TY0622 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCC3)nc2=O)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.810 | 1.000 | 0.457 | native_similarity | final_rank_score | -20.2314 | -0.853724 | 19 | 2 | Pose |
| NMT-TY0622 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCC3)nc2=O)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -29.4186 | -1.16596 | 16 | 9 | Pose |
| NMT-TY0622 [H]N([H])c1ccc(S(=O)(=O)Nc2c(N([H])[H])n([H])c(SC3CCCC3)nc2=O)cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -27.1355 | -1.17306 | 14 | 6 | Pose |