Alchemical Transformations and Beyond: Recent Advances and Real-World Applications of Free Energy Calculations in Drug Discovery
Computational methods constitute efficient strategies for screening and optimizing potential
drug molecules. A critical factor in this process is the binding affinity between candidate …
drug molecules. A critical factor in this process is the binding affinity between candidate …
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations
C Champion, PH Hünenberger… - Journal of Chemical …, 2024 - ACS Publications
The majority of drug-like molecules contain at least one ionizable group, and many common
drug scaffolds are subject to tautomeric equilibria. Thus, these compounds are found in a …
drug scaffolds are subject to tautomeric equilibria. Thus, these compounds are found in a …