A Hybrid Energy-Based and AI-Based Screening Approach for the Discovery of Novel Inhibitors of AXL.

ABSTRACT: AXL, part of the TAM receptor tyrosine kinase family, plays a significant role in the growth and survival of various tissues and tumors, making it a critical target for cancer therapy. This study introduces a novel high-throughput virtual screening (HTVS) methodology that merges an AI-enhanced graph neural network, PLANET, with a geometric deep learning algorithm, DeepDock. Using this approach, we identified potent AXL inhibitors from our database. Notably, compound 9, with an IC₅₀ of 9.378 nM, showed excellent inhibitory activity, suggesting its potential as a candidate for further research. We also performed molecular dynamics simulations to explore the interactions between compound 9 and AXL, providing insights for future enhancements. This hybrid screening meth

SUBMITTER: Lv X 

PROVIDER: S-EPMC11921171 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature