Virtual Screening Based on Machine Learning Explores Mangrove Natural Products as KRAS^G12C Inhibitors.

ABSTRACT: Mangrove secondary metabolites have many unique biological activities. We identified lead compounds among them that might target KRAS^G12C. KRAS is considered to be closely related to various cancers. A variety of novel small molecules that directly target KRAS are being developed, including covalent allosteric inhibitors for KRAS^G12C mutant, protein-protein interaction inhibitors that bind in the switch I/II pocket or the A59 site, and GTP-competitive inhibitors targeting the nucleotide-binding site. To identify a candidate pool of mangrove secondary metabolic natural products, we tested various machine learning algorithms and selected random forest as a model for predicting the targeting activity of compounds. Lead compounds were then subjected to virtual scre

SUBMITTER: Luo L 

PROVIDER: S-EPMC9146975 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature