Researcher profile · Semantic Scholar

M. Mackey

h-index: 12
Works: 31
Citations: 1,014

Most-cited papers

Molecular Field Extrema as Descriptors of Biological Activity: Definition and Validation
T. Cheeseright, M. Mackey, S. Rose, A. Vinter
2006Journal of Chemical Information and Modeling371 citations
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Electrostatic Complementarity as a Fast and Effective Tool to Optimize Binding and Selectivity of Protein-Ligand Complexes.
M. Bauer, M. Mackey
2019Journal of Medicinal Chemistry161 citations Open access
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FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
T. Cheeseright, M. Mackey, James L. Melville, J. G. Vinter
2008Journal of Chemical Information and Modeling118 citations
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Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale
Joshua T. Horton, S. Boothroyd, J Wagner, J. Mitchell +9 more
2022Journal of Chemical Information and Modeling58 citations Open access
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Better than Random? The Chemotype Enrichment Problem
M. Mackey, James L. Melville
2009Journal of Chemical Information and Modeling54 citations
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Footprinting molecular electrostatic potential surfaces for calculation of solvation energies.
Christian Solis Calero, Jochen Farwer, Eleanor J. Gardiner, C. Hunter +4 more
2013Physical Chemistry, Chemical Physics - PCCP49 citations
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Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies
Jenke Scheen, Wilson Wu, A. Mey, P. Tosco +2 more
2020Journal of Chemical Information and Modeling37 citations Open access
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High content pharmacophores from molecular fields: a biologically relevant method for comparing and understanding ligands.
T. Cheeseright, M. Mackey, R. Scoffin
2011Current Computer - Aided Drug Design34 citations
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Structure of the mercury/ethylene carbonate interface. Part 1.—Variation in double layer capacity with the nature of the electrolyte
W. Fawcett, M. Mackey
197328 citations
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The electroreduction of anions in fomamide and water; A comparison of the double layer cation effect
W. Fawcett, D. J. Bieman, M. Mackey
197121 citations
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A preliminary investigation of ionic adsorption at the mercury—hexamethyl phosphoric triamide interface
M. Mackey, R. Peat
198215 citations
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Conformational preferences of R1R2CO·H2BF complexes
M. Mackey, J. Goodman
199712 citations
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The Electroreduction of Peroxydisulphate Anion in Formamide
W. Fawcett, M. Mackey
197012 citations
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Structure of the mercury/ethylene carbonate interface. Part 3.—Adsorption of thiourea
W. Fawcett, M. Mackey
197410 citations
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Structure of the mercury/ethylene carbonate interface. Part 2.—Adsorption of iodide ion from solutions of constant ionic strength
W. Fawcett, M. Mackey
19739 citations
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Peptides to non-peptides: leads from structureless virtual screening
T. Cheeseright, M. Mackey, A. Vinter
20047 citations
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Lessons and Successes in the Use of Molecular Fields
P. Tosco, M. Mackey
20176 citations
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Identification and Analysis of Activity Cliffs Using 3D Similarity Techniques
M. Mackey, T. Cheeseright, P. Tosco
20203 citations Open access
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11th German Conference on Chemoinformatics (GCC 2015)
U. Fechner, C. de Graaf, A. Torda, S. Güssregen +235 more
2016Journal of Cheminformatics3 citations Open access
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Porting a commercial application to OpenCL: a case study
S. Krige, M. Mackey, Simon Mcintosh-Smith, R. Sessions
2014International Workshop on OpenCL3 citations
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Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations
Jenke Scheen, M. Mackey, J. Michel
2022Digital Discovery2 citations Open access
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Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations
M. Kuhn, S. Firth-Clark, P. Tosco, A. Mey +2 more
20202 citations Open access
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A Hybrid Alchemical Free Energy and Machine Learning Methodology for the Calculation of Absolute Hydration Free Energies of Small Molecules
Jenke Scheen, Wilson Wu, A. Mey, P. Tosco +2 more
20202 citations Open access
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CONFORMATIONAL PREFERENCES OF R1R2C=O.H2BF COMPLEXES
M. Mackey, J. Goodman
19971 citations
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Automated Free Energy Perturbation calculations in Flare
G. Tedesco, M. Kuhn, P. Tosco, A. Mey +2 more
20190 citations
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End-Effects in Diblock Copolymer Melts A THESIS SUBMITTED TO THE FACULTY OF THE GRADUATE SCHOOL OF THE UNIVERSITY OF MINNESOTA SCHOOL OF PHYSICS AND ASTRONOMY BY
M. Mackey, Thomas W. Nelson
20180 citations
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End-Effects in Diblock Copolymer Melts
M. Mackey
20180 citations
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How GPUs can find your next hit: Accelerating virtual screening with OpenCL.
S. Krige, M. Mackey, Simon Mcintosh-Smith, R. Sessions
20130 citations
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Accelerating a Simulation of Type-I X-ray Bursts from Accreting Neutron Stars
M. Mackey
20120 citations
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STRUCTURE OF THE MERCURY/ETHYLENE CARBONATE INTERFACE, PART 2 ADSORPTION OF IODIDE ION FROM SOLUTIONS OF CONSTANT IONIC STRENGTH
W. Fawcett, M. Mackey
19730 citations
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ELEKTROLYTISCHE RED. VON ANIONEN IN FORMAMID UND WASSER, VERGLEICH DES KATIONEFFEKTS IN DER DOPPELSCHICHT
W. Fawcett, D. J. Bieman, M. Mackey
19710 citations
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A. Mey

×4

Jenke Scheen×3

M. Kuhn×3

A. Vinter×2

James L. Melville×2

J. G. Vinter×2

Wilson Wu×2

J. Goodman×2