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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Working Paper

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computational alchemy

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2 results in Keywords: computational alchemy

Theoretical and Computational Chemistry

Chemical Space Exploration with Active Learning and Alchemical Free Energies

Yuriy Khalak, Gary Tresadern, David F. Hahn, Bert L. de Groot, Vytautas Gapsys

Version 1 posted 13 July 2022

512

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Biological and Medicinal Chemistry

Automated relative binding free energy calculations: from SMILES to ΔΔG

Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert de Groot, Vytautas Gapsys

Version 1 posted 25 August 2022

1,271

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