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Mark Mackey

7PUBLICATIONS

10CO-AUTHORS

Bioinformatic methods developmentCheminformatics and quantitative structure-activity relationshipsChemical and thermal processes in energy and combustionBiomolecular modelling and designMicroelectromechanical systems (MEMS)

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Publications (7)

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|Dec 05, 2025

Accurate Prediction of Drug Resistance for Intrinsically Disordered Protein Regions.

Audrius Kalpokas, Mark Mackey, Julien Michel

|Jun 18, 2025

Active Learning FEP Using 3D-QSAR for Prioritizing Bioisosteres in Medicinal Chemistry.

Venkata K Ramaswamy, Matthew Habgood, Mark D Mackey

|Jan 09, 2025

Adaptive Lambda Scheduling: A Method for Computational Efficiency in Free Energy Perturbation Simulations.

Scott D Midgley, Sofia Bariami, Matthew Habgood

|Jul 13, 2023

Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline.

Timothy S Chisholm, Mark Mackey, Christopher A Hunter

|Nov 09, 2022

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.

Joshua T Horton, Simon Boothroyd, Jeffrey Wagner

|Jul 09, 2020

Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies.

Jenke Scheen, Wilson Wu, Antonia S J S Mey

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Frequent Collaborators

2 joint publications

Julien Michel

1 joint publications

Venkata K Ramaswamy

1 joint publications

Maximilian Kuhn

1 joint publications

Joshua T Horton

1 joint publications

John D Chodera

1 joint publications

Jamshed Anwar

1 joint publications

Daniel J Cole

1 joint publications

Timothy S Chisholm

1 joint publications

Christopher A Hunter

1 joint publications

Audrius Kalpokas

Frequent Collaborators

2 joint publications

Julien Michel

1 joint publications

Venkata K Ramaswamy

1 joint publications

Maximilian Kuhn

1 joint publications

Joshua T Horton

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