Investigating Synergistic Strategies: Integrating Linear Regression, Quantum Mechanics, and Molecular Dynamics for the Discovery of Novel Anticancer Drugs Targeting MTH1 Inhibition

This comprehensive study demonstrates that computational chemistry, statistical analysis, and MD simulations can be effectively integrated. Our findings from this combined approach illustrate that our newly designed MTH1 inhibitor, Xyl-Trp, can be a promising candidate for MTH1 inhibition.