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Mark Mackey

5 results in Authors: Mark Mackey

Theoretical and Computational Chemistry

Identification and Analysis of Activity Cliffs Using 3D Similarity Techniques

Mark Mackey, Timothy J. Cheeseright, Paolo Tosco

139

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Theoretical and Computational Chemistry

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

Joshua Horton, Simon Boothroyd, Jeffrey Wagner, Joshua Mitchell, Trevor Gokey, David Dotson, Pavan Behara, Venkata Ramaswamy, Mark Mackey, John Chodera, Jamshed Anwar, David Mobley, Daniel Cole

455

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1

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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

156

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1

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Theoretical and Computational Chemistry

Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations

Jenke Scheen, Mark Mackey, Julien Michel

538

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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

395

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