Gaoqi Weng

Improving the predictive performance of binding affinities and poses for protein–cyclic peptide complexes through fine-tuned MM/PBSA(GBSA)-based methods

Abstract Cyclic peptides represent a highly promising class of biopharmaceutical scaffolds. The screening of cyclic peptides against protein targets can be greatly facilitated using computational approaches, especially molecular docking. However, it remains a crucial challenge to accurately predict protein–cyclic pepti...