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Theoretical and Computational Chemistry

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Working Paper

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Last 3 years

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Mark Mackey

3 results in Authors: Mark Mackey

Theoretical and Computational Chemistry

A Hybrid Alchemical Free Energy and Machine Learning Methodology for the Calculation of Absolute Hydration Free Energies of Small Molecules

Jenke Scheen, Wilson Wu, Antonia S. J. S. Mey, Paolo Tosco, Mark Mackey, Julien Michel

633

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Theoretical and Computational Chemistry

Identification and Analysis of Activity Cliffs Using 3D Similarity Techniques

Mark Mackey, Timothy J. Cheeseright, Paolo Tosco

415

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Theoretical and Computational Chemistry

Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations

Maximilian Kuhn, Stuart Firth-Clark, Paolo Tosco, Antonia S. J. S. Mey, Mark Mackey, Julien Michel

971

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ISSN 2573-2293 (Online)