Matches in SemOpenAlex for { <https://semopenalex.org/work/W4286615456> ?p ?o ?g. }
- W4286615456 abstract "Covalent ligands have attracted increasing attention due to their unique advantages, such as long residence time, high selectivity, and strong binding affinity. They also show promise for targets where previous efforts to identify noncovalent small molecule inhibitors have failed. However, our limited knowledge of covalent binding sites has hindered the discovery of novel ligands. Therefore, developing in silico methods to identify covalent binding sites is highly desirable. Here, we propose DeepCoSI, the first structure-based deep graph learning model to identify ligandable covalent sites in the protein. By integrating the characterization of the binding pocket and the interactions between each cysteine and the surrounding environment, DeepCoSI achieves state-of-the-art predictive performances. The validation on two external test sets which mimic the real application scenarios shows that DeepCoSI has strong ability to distinguish ligandable sites from the others. Finally, we profiled the entire set of protein structures in the RCSB Protein Data Bank (PDB) with DeepCoSI to evaluate the ligandability of each cysteine for covalent ligand design, and made the predicted data publicly available on website." @default.
- W4286615456 created "2022-07-23" @default.
- W4286615456 creator A5013319024 @default.
- W4286615456 creator A5023976386 @default.
- W4286615456 creator A5028525523 @default.
- W4286615456 creator A5040789716 @default.
- W4286615456 creator A5052900302 @default.
- W4286615456 creator A5061654403 @default.
- W4286615456 creator A5066323913 @default.
- W4286615456 creator A5072525278 @default.
- W4286615456 creator A5074191927 @default.
- W4286615456 creator A5076518524 @default.
- W4286615456 creator A5083048049 @default.
- W4286615456 creator A5083809384 @default.
- W4286615456 date "2022-01-01" @default.
- W4286615456 modified "2023-10-15" @default.
- W4286615456 title "Proteome-Wide Profiling of the Covalent-Druggable Cysteines with a Structure-Based Deep Graph Learning Network" @default.
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