1 compounds in matrix
6 best compound-target hits listed
6 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 | T04 | T06 | T11 | T15 | T18 |
|---|---|---|---|---|---|---|---|---|---|
|
NMT-TY0616
[H]/N=c1/c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SC2CCCC2)n1[H]
|
0.897 | 0.839 | 6 | 0.90 | 0.80 | 0.86 | 0.84 | 0.85 | 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-TY0616 [H]/N=c1/c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SC2CCCC2)n1[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.897 | 1.000 | 0.704 | native_similarity | final_rank_score | -24.8423 | -0.930092 | 19 | 3 | Pose |
| NMT-TY0616 [H]/N=c1/c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SC2CCCC2)n1[H] |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -21.6072 | -0.804988 | 20 | 3 | Pose |
| NMT-TY0616 [H]/N=c1/c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SC2CCCC2)n1[H] |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -19.841 | -0.702132 | 15 | 7 | Pose |
| NMT-TY0616 [H]/N=c1/c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SC2CCCC2)n1[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.836 | 1.000 | 0.530 | native_similarity | final_rank_score | -20.6541 | -0.757253 | 18 | 4 | Pose |
| NMT-TY0616 [H]/N=c1/c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SC2CCCC2)n1[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -14.9466 | -0.605853 | 13 | 5 | Pose |
| NMT-TY0616 [H]/N=c1/c(N([H])S(=O)(=O)c2ccc(N([H])C(C)=O)cc2)c(O)nc(SC2CCCC2)n1[H] |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -27.7045 | -0.914312 | 14 | 0 | Pose |