Publications

Drug Discovery


M. Mazanetz, Peter M. Fischer; “Untangling tau hyperphosphorylation in drug design for neurodegenerative diseases”, Nat. Rev. Drug Discov., 2007, 6, pp 464-479


M. Mazanetz, I. Withers, C. Laughton and P. Fischer; Active Site Pressurisation: A New Tool in the Structure-Based Design of Selective Cyclin-Dependent Kinase Inhibitors”, Drugs of the Future, 31 (Suppl. A), August 2006, P132


Fragment-Based Drug Discovery


A. Heifetz, M. Mazanetz, T. James, et al., “From Receptors to Ligands: Fragment-assisted Drug Discovery for GPCRs Applied to the Discovery of H3 and H4 Receptor Antagonists”, Med Chem., 2013, 4(1), pp 313-321


M. Mazanetz, R. Law, M. Whittaker; Chapter 6 “Fragment-based hit and lead identification” in De Novo Molecular Design. Ed. by Prof. Gisbert Schneider. 2013


R. Law, O. Ichihara, M. Mazanetz, M. Southey, et al., “Fragment-to-lead using fragment molecular orbital QM calculations”, Abstracts of Papers, 243rd ACS National Meeting & Exposition, San Diego, CA, United States, 2012


ADMET Prediction


A. Davenport, A. Ebneth, A. Heifetz, M. Mazanetz, et al., “Using Electrophysiology and in silico 3D Modelling to reduce hERG inhibition in a Histamine H3 Receptor Antagonist Program”, ASSAY and Drug Development Technologies, 2010, 8(6), pp 781-9


Data Informatics & Predictive Modelling


R. Silipo and M. Mazanetz; “KNIME Cookbook: Recipes for the Advanced User”, KNIME Press, 2016, 4th Edition


M. Mazanetz, R. Marmon, C. Reisser and I. Morao “KNIME: an open source data mining platform for drug discovery”, Current Topics In Medicinal Chemistry, Special Edition, 2012, 12(18), pp 1965-79


M. Mazanetz, I. Withers, C. Laughton, and P. Fischer; “A Study of CDK2 Inhibitors Using a Novel 3D-QSAR Method Exploiting Receptor Flexibility”, QSAR and Combinatorial Science, 2009, 28 (8), pp 878-884


Molecular Simulation


M. Mazanetz, C. Laughton and P. Fischer; “Investigation of the Flexibility of Protein Kinases Implicated in Alzheimer’s Disease Pathology”, Molecules, 2014, 19(7), pp 9134-9159


I. Withers, M. Mazanetz, P. Fischer and C. Laughton;Active Site Pressurisation: A New Tool for Structure-Guided Drug Design and Other Studies of Protein Flexibility”, J. Chem. Inf. Model., 2008, 48 (7), pp 1448–1454


M. Mazanetz, I. Withers, C. Laughton, and P. Fischer; “Exploiting Glycogen Synthase Kinase-3β Flexibility in Molecular Recognition”, Biochem. Soc. Trans., 2008, 36(1), pp 55-58


Quantum Mechanics


G. Gerogiokas, M. Southey, M. Mazanetz, et al.; “Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell TheoryJ. Phys. Chem. B, 2016, 120 (40), pp 10442–10452


M. Mazanetz, E. Chudyk, D. Fedorov, and Y. Alexeev. “Applications of the fragment molecular orbital method to drug research”, in Computer-Aided Drug Discovery, Ed. Wei Zhang, Springer, 2016, pp 217-255


G. Gerogiokas, M. Southey, M. Mazanetz, A. Hefeitz, et al., “Evaluation of water displacement energetics in protein binding sites with grid cell theory.” Phys Chem Chem Phys., 2015, 17(13), pp 8416-26


J. Michel, R. Henchman, G. Gerogiokas, M. Mazanetz et al., “Evaluation of Host/Guest Binding Thermodynamics of Model Cavities with Grid Cell TheoryJournal of Chemical Theory and Computation, 2014, 10 (9), pp 4055–4068


M. Mazanetz, Chapter 5 “Quantum-mechanical applications to drug discovery” in In silico drug discovery and design techniques, Ed. Prof Markus Lill, 2013.


Y. Alexeev, M. Mazanetz, O. Ichihara, D. Fedorov, “GAMESS as a free quantum-mechanical platform for drug research”, Current Topics In Medicinal Chemistry, Special Edition, 2012, 12(18), pp 2013-33


M. Mazanetz, O. Ichihara, R. Law, M. Whittaker; “Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method”, J. Cheminformatics, 2011, 3:2


R. Law, O. Ichihara, M. Mazanetz, M. Szeto, et al., “Fragment-to-lead and peptide mimetic design using Fragment Molecular Orbital QM calculation”, Abstracts of Papers, 240th ACS National Meeting, Boston, MA, United States, August 22-26, 2010, COMP-337

 

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