BioinformaticsbioRxivPreprint
Leveraging Machine Learning and AlphaFold2 Steering to Discover State-Specific Inhibitors Across the Kinome
Francesco Trozzi, Oanh Tran, Carmen Al Masri…·Rayees Rahman
This study uses AlphaFold2 Steering and machine learning to model kinase conformations and identify state-specific inhibitors, achieving a 53% hit rate in virtual screening and validating conformation-specificity for FLT3 ligands.
DOI 10.1101/2024.08.16.608358