1 compounds in matrix
9 best compound-target hits listed
9 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 | T04 | T06 | T07 | T11 | T13 | T15 | T16 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0612
[H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SCCc2ccccc2)n1[H]
|
0.880 | 0.830 | 9 | 0.81 | 0.88 | 0.86 | 0.84 | 0.86 | 0.80 | 0.83 | 0.79 | 0.81 |
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-TY0612 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SCCc2ccccc2)n1[H] |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -20.869 | -0.807855 | 21 | 4 | Pose |
| NMT-TY0612 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SCCc2ccccc2)n1[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.864 | 1.000 | 0.613 | native_similarity | final_rank_score | -28.7665 | -0.894113 | 15 | 4 | Pose |
| NMT-TY0612 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SCCc2ccccc2)n1[H] |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.859 | 1.000 | 0.596 | native_similarity | final_rank_score | -25.8891 | -0.866533 | 22 | 10 | Pose |
| NMT-TY0612 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SCCc2ccccc2)n1[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -19.6141 | -0.683854 | 16 | 4 | Pose |
| NMT-TY0612 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SCCc2ccccc2)n1[H] |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -13.327 | -0.512611 | 13 | 4 | Pose |
| NMT-TY0612 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SCCc2ccccc2)n1[H] |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.809 | 1.000 | 0.455 | native_similarity | final_rank_score | -24.3544 | -0.817403 | 16 | 8 | Pose |
| NMT-TY0612 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SCCc2ccccc2)n1[H] |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -19.1454 | -0.63082 | 13 | 4 | Pose |
| NMT-TY0612 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SCCc2ccccc2)n1[H] |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -23.1726 | -0.656291 | 18 | 6 | Pose |
| NMT-TY0612 [H]/N=c1\c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SCCc2ccccc2)n1[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -22.7701 | -0.678049 | 15 | 5 | Pose |