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7 results in Authors: Mark Mackey

Theoretical and Computational Chemistry

Working Paper

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

Version 1 posted 29 May 2020

962

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Theoretical and Computational Chemistry

Working Paper

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

Version 1 posted 07 February 2020

1,634

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Theoretical and Computational Chemistry

Working Paper

Identification and Analysis of Activity Cliffs Using 3D Similarity Techniques

Mark Mackey, Timothy J. Cheeseright, Paolo Tosco

Version 1 posted 21 September 2020

653

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Theoretical and Computational Chemistry

Working Paper

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

Jenke Scheen, Mark Mackey, Julien Michel

Version 2 posted 05 August 2022

782

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Theoretical and Computational Chemistry

Working Paper

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

Version 1 posted 09 September 2022

691

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Theoretical and Computational Chemistry

Working Paper

Adaptive Lambda Scheduling: A method for computational efficiency in Free Energy Perturbation simulations

Scott Midgley, Sofia Bariami, Matthew Habgood, Mark Mackey

Version 1 posted 22 April 2024

229

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Biological and Medicinal Chemistry

Working Paper

Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry

Venkata Krishnan Ramaswamy, Matthew Habgood, Mark Mackey

Version 2 posted 26 March 2025

640

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7 results in Mark Mackey in Authors: Mark Mackey

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

Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations

Identification and Analysis of Activity Cliffs Using 3D Similarity Techniques

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

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

Adaptive Lambda Scheduling: A method for computational efficiency in Free Energy Perturbation simulations

Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry

7 results in Authors: Mark Mackey