Query protein
| Protein sequence | Protein structure |
|---|---|
| MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA |
|
Results
The query protein is present in the benchmark dataset.| Compound SMILES | Compound structure | Present in benchmark dataset | SgCPI predict score | SgCPI binary result | SgCPI-KD predict score | SgCPI-KD binary result | Sampled CPI network |
|---|---|---|---|---|---|---|---|
| C1CC(CN(C1)C(=N)N)C(CS)C(=O)O |  |
Yes | 0.856 | 1 | N/A | N/A | url |
| CS(=O)(=O)c1ccc(Cn2cc(cn2)-c2ccncc2)cc1 |  |
Yes | 0.221 | 0 | N/A | N/A | url |
Note:
1 SgCPI-KD is available when both protein and compound are absent in the benchmark dataset.
2 SgCPI/SgCPI-KD predict score is the average of the prediction scores of the five models with five-fold cross-validation.
3 SgCPI/SgCPI-KD binary result is the vote of the binary results of the five models with five-fold cross validation. 1 and 0 represent interaction and non-interaction, respectively.