期刊
CHEMICAL BIOLOGY & DRUG DESIGN
卷 81, 期 1, 页码 50-60出版社
WILEY
DOI: 10.1111/cbdd.12076
关键词
molecular modeling; molecular recognition; peptide; structure-based drug design; virtual screening
Peptides hold great promise as novel medicinal and biologic agents, and computational methods can help unlock that promise. In particular, structure-based peptide design can be used to identify and optimize peptide ligands. Successful structure-based design, in turn, requires accurate and fast methods for predicting proteinpeptide binding affinities. Here, we review the development of such methods, emphasizing structure-based methods that assume rigid-body association and the single-structure approximation. We also briefly review recent applications of computational free energy prediction methods to enable and guide novel peptide drug and biomarker discovery. We close the review with a brief perspective on the future of computational, structure-based proteinpeptide binding affinity prediction.
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