Thesis_Amended_Billy_Noonan_22-01-2020.pdf (10.72 MB)
Free Energy Methods to Assist Drug Discovery: Studies of Affinity, Permeability and Dynamics
thesis
posted on 2020-02-24, 00:37 authored by Billy Joseph Williams-NoonanThere are key pharmaceutical properties that make for ideal drugs. Therefore, the ability to accurately predict these properties ahead of time has potential to speed up the design of new drugs, and reduce the cost of drug discovery. In this research, we have applied computational methods to show that we can prospectively predict three pharmaceutical properties. Specifically, we report the prediction of: potency (binding affinity), oral availability ('gut'/'cellular' membrane permeability), and for the long time scale atomic motions of biologically relevant protein structures.
History
Campus location
AustraliaPrincipal supervisor
David ChalmersAdditional supervisor 1
Elizabeth YurievYear of Award
2020Department, School or Centre
Medicinal ChemistryAdditional Institution or Organisation
Monash Institute for Pharmaceutical SciencesCourse
Doctor of PhilosophyDegree Type
DOCTORATEFaculty
Faculty of Pharmacy and Pharmaceutical SciencesUsage metrics
Categories
Keywords
Membrabe PermeabilityFree Energy MethodsAlchemical PerturbationFree Energy PerturbationComputational ChemistryLong Timescale DynamicsProspective PredictionsPharmaceutical SciencesCheminformatics and Quantitative Structure-Activity RelationshipsMedicinal and Biomolecular Chemistry not elsewhere classifiedComputational Biology
Licence
Exports
RefWorks
BibTeX
Ref. manager
Endnote
DataCite
NLM
DC