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Theoretical and Computational Chemistry

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Last 3 years

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Yuriy Khalak

2 results in Authors: Yuriy Khalak

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

461

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Theoretical and Computational Chemistry

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Yuriy Khalak, Gary Tresadern, Matteo Aldeghi, Hannah Magdalena Baumann, David L. Mobley, Bert L. de Groot, Vytautas Gapsys

1,283

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