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Abstract
Despite growing accessibility due to advances in computing power, ligand-protein Relative Binding Free Energy (RBFE) calculation remains a resource-intensive activity, which limits its practical application. Improved computational efficiency via bespoke sampling of the alchemical transformation coordinate, λ, is under-explored. We show here that a simple approach for on-the-fly bespoke λ scheduling, named Adaptive Lambda Scheduling (ALS), yields significant reduction in computational cost whilst retaining predictive performance.
Supplementary materials
Title
Supplementary information for adaptive lambda scheduling benchmarks.
Description
SI contains details of adaptive lambda scheduling algorithm, computational methods, and statistical results.
Actions
Title
Fragment structure SMILES.
Description
Fragment structure data.
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