Advances in the Prediction of Protein-Peptide Binding Affinities: Implications for Peptide-Based Drug Discovery

作者：Audie Joseph^*; Swanson Jon

来源：Chemical Biology & Drug Design, 2013, 81(1): 50-60.

DOI：10.1111/cbdd.12076

• 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.

• 出版日期2013-1