High-Affinity Peptides for Target Protein Screened in Ultralarge Virtual Libraries.

ABSTRACT: High-throughput virtual screening (HTVS) has emerged as a pivotal strategy for identifying high-affinity peptides targeting functional proteins, which are crucial for diagnostic and therapeutic applications. In the HTVS of peptides, expanding the library capacity to enhance peptide sequence diversity, thereby screening out excellent affinity peptide candidates, remains a significant challenge. This study presents a de novo design strategy that leverages directed mutation driven HTVS to evolve vast virtual libraries and screen peptides with ultrahigh affinities for various target proteins. Utilizing a computer-generated library of 10⁴ random 15-mer peptide scaffolds, we employed a self-developed algorithm for parallelized HTVS with Autodock Vina. The top 1% of designs unde

SUBMITTER: Xue B 

PROVIDER: S-EPMC11613273 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature