From Bits to Bonds: High-Throughput Virtual Screening of Ribonucleic Acid Nanocarriers Using a Combinatorial Approach of Machine Learning and Molecular Dynamics.

ABSTRACT: The implementation of high-throughput methods for fuelling the design of effective nanocarriers for RNA delivery remains challenging. Traditional experimental screening is resource-intensive, while purely computational approaches face limitations, such as data scarcity for machine learning models and the high computational cost of molecular dynamics simulations. This work introduces a high-throughput virtual screening platform, ″Bits2Bonds,″ integrating coarse-grained molecular dynamics simulations with machine learning-driven optimization to design novel poly(β-amino ester) (PBAE) carriers for therapeutic siRNA delivery. The platform evaluates virtual polymers using MD-based ″challenges″ that simulate key hurdles in nucleic acid delivery, such as membrane and siRNA interaction (associatio

SUBMITTER: Sieber-Schafer F 

PROVIDER: S-EPMC12703745 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature