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Automated relative binding free energy calculations from SMILES to ΔΔG

Chemistry

Automated relative binding free energy calculations from SMILES to ΔΔG

J. H. Moore, C. Margreitter, et al.

This innovative research by J. Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L. de Groot, and Vytautas Gapsys presents an automated end-to-end workflow for calculating binding free energies from SMILES strings, demonstrating the effectiveness of both commercial and open-source docking engines in generating highly correlated poses with experimental data.

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Playback language: English
Abstract
This work introduces an automated end-to-end relative free energy (FE) workflow for calculating binding free energies from SMILES strings, using a non-equilibrium switching approach. The workflow's modularity allows for the exchange of components based on license availability, and it investigates the impact of various docking algorithms on free energy accuracy. Results show that both commercial and open-source docking engines can generate poses leading to good correlation with experimental data.
Publisher
Communications Chemistry
Published On
Apr 27, 2023
Authors
J. Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L. de Groot, Vytautas Gapsys
Tags
binding free energy
automated workflow
non-equilibrium switching
docking algorithms
SMILES strings
experimental data
modularity

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