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)

|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