Professor Dave A Winkler

Two-Dimensional and Three-Dimensional Time-of-Flight Secondary Ion Mass Spectrometry Im...

• Analytical Chemistry
• May 2022

Potential COVID-19 therapies from computational repurposing of drugs and natural produc...

• March 2022

Applications of multivariate analysis and unsupervised machine learning to ToF-SIMS ima...

• Biointerphases
• March 2022

Potent antimalarial drugs with validated activities

• Nature Machine Intelligence
• February 2022

A bright future for engineering piezoelectric 2D crystals

• Chemical Society Reviews
• January 2022

Nanoparticle-protein corona complex: understanding multiple interactions between enviro...

• Nanotoxicology
• November 2021

Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts

• iScience
• September 2021

Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Wa...

• Advanced Intelligent Systems
• August 2021

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water M...

• Journal of Chemical Information and Modeling
• August 2021

Overcoming roadblocks in computational roadmaps to the future for safe nanotechnology

• Nano Futures
• June 2021

Discovery of synergistic material-topography combinations to achieve immunomodulatory o...

• Biomaterials
• April 2021

Use of Artificial Intelligence and Machine Learning for Discovery of Drugs for Neglecte...

• Frontiers in Chemistry
• March 2021

Potent In Vitro Peptide Antagonists of the Thrombopoietin Receptor as Potential Myelofi...

• Advanced Therapeutics
• January 2021

Biomedical nanomaterials: applications, toxicological concerns, and regulatory needs

• Nanotoxicology
• December 2020

A first proposal for how to represent nanomaterials' composition and structure in a sta...

• Nanomaterials
• December 2020

FACS in the 21st century

• November 2020

Machine learning property prediction for organic photovoltaic devices

• npj Computational Materials
• November 2020

Single-Cell Tracking on Polymer Microarrays Reveals the Impact of Surface Chemistry on ...

• ACS Applied Bio Materials
• November 2020

Analyzing 3D hyperspectral TOF-SIMS depth profile data using self-organizing map-relati...

• Biointerphases
• November 2020

Ligand Entropy Is Hard but Should Not Be Ignored

• Journal of Chemical Information and Modeling
• October 2020

Micro topographical instruction of bacterial attachment, biofilm formation and <i>in vi...

• October 2020

The electronic structure of bicyclo[2.2.2]octa-2,5-dione

• Chemical Physics Letters
• October 2020

High Throughput Screening of Millions of van der Waals Heterostructures for Superlubric...

• Advanced Theory and Simulations
• September 2020

Self-Organizing Map and Relational Perspective Mapping for the Accurate Visualization o...

• Analytical Chemistry
• July 2020

Role of Artificial Intelligence and Machine Learning in Nanosafety

• Small
• June 2020

Antifibrotic strategies for medical devices

• Advanced Drug Delivery Reviews
• June 2020

Evolutionary design of optimal surface topographies for biomaterials

• May 2020

Synergistic Material-Topography Combinations to Achieve Immunomodulatory Osteogenic Bio...

• May 2020

NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integra...

• Computational and Structural Biotechnology Journal
• January 2020

Chapter 9. Machine Learning at the (Nano)materials-biology Interface

• January 2020

Predicting Thermal Properties of Crystals Using Machine Learning

• Advanced Theory and Simulations
• December 2019

Hydration and Dynamics of Ligands Determine the Antifouling Capacity of Functionalized ...

• The Journal of Physical Chemistry C
• November 2019

Coatings Releasing the Relaxin Peptide Analogue B7-33 Reduce Fibrotic Encapsulation

• ACS Applied Materials & Interfaces
• November 2019

Information conte t of surface analysis data sets

• Applied Surface Science
• November 2019

Rapid evaluation of immobilized immunoglobulins using automated mass-segmented ToF-SIMS

• Biointerphases
• November 2019

Toward Interpretable Machine Learning Models for Materials Discovery

• Advanced Intelligent Systems
• October 2019

Optimal machine learning models for robust materials classification using ToF-SIMS data

• Applied Surface Science
• September 2019

Effect of mass segment size on polymer ToF-SIMS multivariate analysis using a universal...

• Applied Surface Science
• June 2019

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Usi...

• Advanced Theory and Simulations
• October 2018

High-Throughput Assessment and Modeling of a Polymer Library Regulating Human Dental Pu...

• ACS Applied Materials & Interfaces
• October 2018

Distinguishing Chemically Similar Polyamide Materials with ToF-SIMS Using Self-Organizi...

• Analytical Chemistry
• September 2018

Decoding the Rich Biological Properties of Noble Gases: How Well Can We Predict Noble G...

• ChemMedChem
• August 2018

Multivariate analysis of ToF-SIMS data using mass segmented peak lists

• Surface and Interface Analysis
• May 2018

Sparse QSAR modelling methods for therapeutic and regenerative medicine

• Journal of Computer-Aided Molecular Design
• February 2018

Correction to Competitive Inhibition Mechanism of Acetylcholinesterase without Catalyti...

• ACS Applied Materials & Interfaces
• December 2017

Correction to Materials Genome in Action: Identifying the Performance Limits of Physica...

• Chemistry of Materials
• November 2017

Competitive Inhibition Mechanism of Acetylcholinesterase without Catalytic Active Site ...

• ACS Applied Materials & Interfaces
• May 2017

Toward a systematic exploration of nano-bio interactions

• Toxicology and Applied Pharmacology
• May 2017

Computers can accelerate design of magnetic agents for the diagnosis & treatment of ser...

• Current Medicinal Chemistry
• March 2017

De novo Drug Design - Ye olde Scoring Problem Revisited

• Molecular Informatics
• January 2017

Computational Approaches

• January 2017

Aluminum toxicity risk reduction as a result of reduced acid deposition in Adirondack l...

• Environmental Monitoring and Assessment
• October 2016

Molecular Markers for Pyrethrin Autoxidation in Stored Pyrethrum Crop: Analysis and Str...

• Journal of Agricultural and Food Chemistry
• September 2016

A renaissance of neural networks in drug discovery

• Expert Opinion on Drug Discovery
• July 2016

A thrombopoietin receptor antagonist is capable of depleting myelofibrosis hematopoieti...

• Blood
• June 2016

Introduction to a review series on advances in cell-based immune therapeutics in hemato...

• Blood
• May 2016

Discovery and Optimization of Materials Using Evolutionary Approaches

• Chemical Reviews
• May 2016

Recent advances, and unresolved issues, in the application of computational modelling t...

• Toxicology and Applied Pharmacology
• May 2016

Accurate and interpretable nanoSAR models from genetic programming-based decision tree ...

• Nanotoxicology
• April 2016

Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)

• Pure and Applied Chemistry
• March 2016

Modeling the Influence of Fatty Acid Incorporation on Mesophase Formation in Amphiphili...

• Molecular Pharmaceutics
• February 2016

Validating Eaton's Hypothesis: Cubane as a Benzene Bioisostere

• Angewandte Chemie International Edition
• February 2016

Understanding the Roles of the “Two QSARs”

• Journal of Chemical Information and Modeling
• January 2016

Chemistry space–time

• Perspectives in Science
• December 2015

Surface-water Interface Induces Conformational Changes Critical for Protein Adsorption:...

• Frontiers in Molecular Biosciences
• November 2015

Robust Prediction of Personalized Cell Recognition from a Cancer Population by a Dual T...

• Advanced Functional Materials
• October 2015

Discovery of a Novel Polymer for Human Pluripotent Stem Cell Expansion and Multilineage...

• Advanced Materials
• June 2015

Sparse feature selection identifies H2A.Z as a novel, pattern-specific biomarker for as...

• Stem Cell Research
• March 2015

Brooktrout Lake Case Study: Biotic Recovery from Acid Deposition 20 Years after the 199...

• Environmental Science & Technology
• February 2015

Thermostability and reversibility of silver nanoparticle–protein binding

• Physical Chemistry Chemical Physics
• January 2015

Towards computational design of zeolite catalysts for CO₂ reduction

• RSC Advances
• January 2015

Adrien Albert Award: How to Mine Chemistry Space for New Drugs and Biomedical Therapies

• Australian Journal of Chemistry
• January 2015

Immobilisation of a thrombopoietin peptidic mimic by self-assembled monolayers for cult...

• Biomaterials
• January 2015

Understanding how nanoparticles affect biology

• Nano Research
• November 2014

Illuminating Flash Point: Comprehensive Prediction Models

• Molecular Informatics
• November 2014

Contrasting Effects of Nanoparticle Binding on Protein Denaturation

• The Journal of Physical Chemistry C
• September 2014

Getting to the Source: Selective Drug Targeting of Cancer Stem Cells

• ChemMedChem
• April 2014

Ultrafast Fabrication of Covalently Cross-linked Multifunctional Graphene Oxide Monoliths

• Advanced Functional Materials
• April 2014

Modelling and predicting the biological effects of nanomaterials

• SAR and QSAR in Environmental Research
• February 2014

Towards chromate-free corrosion inhibitors: structure–property models for organic alter...

• Green Chemistry
• January 2014

Materiomics

• January 2014

Modelling and Prediction of Bacterial Attachment to Polymers

• Advanced Functional Materials
• December 2013

Applying quantitative structure–activity relationship approaches to nanotoxicology: Cur...

• Toxicology
• November 2013

Development of ligand-immobilised surfaces for ex vivo expansion of haemopoietic stem c...

• Experimental Hematology
• August 2013

Aqueous Solubility Prediction: Do Crystal Lattice Interactions Help?

• Molecular Pharmaceutics
• July 2013

Predicting the Effect of Lipid Structure on Mesophase Formation during in Meso Crystall...

• Crystal Growth & Design
• June 2013

Predicting the Complex Phase Behavior of Self-Assembling Drug Delivery Nanoparticles

• Molecular Pharmaceutics
• March 2013

Computational Modeling and Prediction of the Complex Time-Dependent Phase Behavior of L...

• Crystal Growth & Design
• February 2013

Modeling Biological Activities of Nanoparticles

• Nano Letters
• October 2012

Self-organizing circuitry and emergent computation in mouse embryonic stem cells

• Stem Cell Research
• March 2012

Computational Approaches

• January 2012

Modelling human embryoid body cell adhesion to a combinatorial library of polymer surfaces

• Journal of Materials Chemistry
• January 2012

Unzipping the role of chirality in nanoscale self-assembly of tripeptide hydrogels

• Nanoscale
• January 2012

Structure and Function of Ecdysone Receptors—Interactions with Ecdysteroids and Synthet...

• January 2012

Modeling the molecular basis for α4β1 integrin antagonism

• Bioorganic & Medicinal Chemistry
• October 2011

A General Model for Binary Cell Fate Decision Gene Circuits with Degeneracy: Indetermin...

• PLoS ONE
• May 2011

Modelling topoisomerase I inhibition by minor groove binders

• Bioorganic & Medicinal Chemistry
• February 2011

Synthesis, binding and bioactivity of γ-methylene γ-lactam ecdysone receptor ligands: A...

• Bioorganic & Medicinal Chemistry
• August 2010

ChemInform Abstract: Application of DFT and EMS to the Study of Strained Organic Molecules

• ChemInform
• June 2010

ChemInform Abstract: New Insights on the Reaction of Alkyl 3-Oxo-4-(triphenylphosphoran...

• ChemInform
• June 2010

Zinc Is Not Required for Activity of TPO Agonists Acting at the c-Mpl Receptor Transmem...

• ACS Chemical Biology
• June 2010

ChemInform Abstract: New QSAR Methods Applied to Structure-Activity Mapping and Combina...

• ChemInform
• June 2010

Modelling Inhalational Anaesthetics Using Bayesian Feature Selection and QSAR Modelling...

• ChemMedChem
• June 2010

Robust modelling of solubility in supercritical carbon dioxide using Bayesian methods

• Journal of Molecular Graphics and Modelling
• April 2010

Modelling Atypical Small-Molecule Mimics of an Important Stem Cell Cytokine, Thrombopoi...

• ChemMedChem
• October 2009

Predictive Mesoscale Network Model of Cell Fate Decisions during C. elegans Embryogenesis

• Artificial Life
• October 2009

Conformational analysis of folates and folate analogues

• International Journal of Quantum Chemistry
• June 2009

Design of transition-state analogues for gaba-transaminase

• International Journal of Quantum Chemistry
• June 2009

Toward Novel Universal Descriptors: Charge Fingerprints

• Journal of Chemical Information and Modeling
• February 2009

A Carbon-13 NMR Study of Carbon Dioxide Absorption and Desorption with Aqueous Amine So...

• Energy Procedia
• February 2009

Network models in drug discovery and regenerative medicine

• January 2008

Parasiticidal 2-alkoxy- and 2-aryloxyiminoalkyl trifluoromethanesulfonanilides

• Bioorganic & Medicinal Chemistry Letters
• January 2008

Classification of Self-Organization and Emergence in Chemical and Biological Systems

• ChemInform
• May 2007

Erratum to “Orbital based electronic structural signatures of the guanine keto G-7H/G-9...

• Biophysical Chemistry
• February 2007

Discovery of (Z)-2-phenyl-3-(1H-pyrrol-2-yl)acrylonitrile derivatives active against Ha...

• Bioorganic & Medicinal Chemistry Letters
• February 2007

Nonlinear Predictive Modeling of MHC Class II-Peptide Binding Using Bayesian Neural Net...

• January 2007

An experimental and theoretical study into the valence electronic structure of bicyclo[...

• Journal of Physics B Atomic Molecular and Optical Physics
• May 2006

Orbital based electronic structural signatures of the guanine keto G-7H/G-9H tautomer p...

• Biophysical Chemistry
• May 2006

Simulation and Modelling of Chemical and Biological Complex Systems

• Australian Journal of Chemistry
• January 2006

Classification of Self-Organization and Emergence in Chemical and Biological Systems

• Australian Journal of Chemistry
• January 2006

Overview of Quantitative Structure-Activity Relationships (QSAR)

• September 2005

Investigation into the Valence Electronic Structure of Norbornene Using Electron Moment...

• The Journal of Physical Chemistry A
• September 2005

Predictive Bayesian neural network models of MHC class II peptide binding

• Journal of Molecular Graphics and Modelling
• June 2005

Predictive Human Intestinal Absorption QSAR Models Using Bayesian Regularized Neural Ne...

• Australian Journal of Chemistry
• January 2005

Structural impact on the methano bridge in norbornadiene, norbornene and norbornane

• Journal of Physics and Chemistry of Solids
• December 2004

Norbornane: An investigation into its valence electronic structure using electron momen...

• The Journal of Chemical Physics
• December 2004

Broad-Based Quantitative Structure−Activity Relationship Modeling of Potency and Select...

• Journal of Medicinal Chemistry
• October 2004

Rapid Prediction of Chemical Metabolism by Human UDP-glucuronosyltransferase Isoforms U...

• Journal of Medicinal Chemistry
• October 2004

Modelling blood–brain barrier partitioning using Bayesian neural nets

• Journal of Molecular Graphics and Modelling
• July 2004

Foreword

• Journal of Molecular Graphics and Modelling
• July 2004

Bayesian neural nets for modeling in drug discovery

• Drug Discovery Today BIOSILICO
• May 2004

Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug...

• ChemInform
• February 2004

Neural Networks as Robust Tools in Drug Lead Discovery and Development

• Molecular Biotechnology
• January 2004

Synthesis, Biological Activity, and QSAR Studies of Antimicrobial Agents Containing Big...

• Australian Journal of Chemistry
• January 2004

Neural networks in ADME and toxicity prediction

• Drugs of the Future
• January 2004

Exploring the electronic structure of 2,6-stelladione from momentum space I: the p-domi...

• Chemical Physics Letters
• December 2003

Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug...

• Journal of Chemical Information and Computer Sciences
• September 2003

An electron momentum spectroscopy and density functional theory study of the outer vale...

• Journal of Physics B Atomic Molecular and Optical Physics
• July 2003

Foreword

• Journal of Molecular Graphics and Modelling
• March 2003

Comprehensive Experimental and Theoretical Study into the Complete Valence Electronic S...

• The Journal of Physical Chemistry A
• September 2002

Definitive confirmation for through-space bond dominance in the outermost π-orbitals of...

• Journal of Electron Spectroscopy and Related Phenomena
• May 2002

The broader applications of neural and genetic modelling methods

• Drug Discovery Today
• December 2001

Introduction and foreword to the special issue on computational drug design and informa...

• Journal of Molecular Graphics and Modelling
• October 2001

Structure-based design of inhibitors of the rice blast fungal enzyme trihydroxynaphthal...

• Journal of Molecular Graphics and Modelling
• October 2001

Core molecular orbital contribution to N2O isomerization as studied using theoretical e...

• Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
• January 2001

A high-resolution electron momentum spectroscopy and density functional theory study in...

• Journal of Computational Chemistry
• January 2001

Robust QSAR Models from Novel Descriptors and Bayesian Regularised Neural Networks

• Molecular Simulation
• August 2000

A Density Functional Theory and Electron Momentum Spectroscopy Study into the Complete ...

• Journal of the American Chemical Society
• April 2000

The Computer Simulation of High Throughput Screening of Bioactive Molecules

• January 2000

Electron momentum spectroscopy studies on atom and molecules using monochromated electrons

• Journal de Physique IV (Proceedings)
• June 1999

An electron momentum spectroscopy and density functional theory investigation into the ...

• Journal of Physics B Atomic Molecular and Optical Physics
• January 1999

Piperidine analogues of D-galactose as potent inhibitors of α-galactosidase: Synthesis ...

• Journal of the Chemical Society Perkin Transactions 1
• January 1999

Investigation of 5-HT4 agonist activities using molecular field analysis

• Journal of the Chemical Society Perkin Transactions 2
• January 1999

New QSAR Methods Applied to Structure−Activity Mapping and Combinatorial Chemistry

• Journal of Chemical Information and Computer Sciences
• October 1998

5-epi-Deoxyrhamnojirimycin is a potent inhibitor of an α-l-rhamnosidase: 5-epi-deoxyman...

• Tetrahedron Asymmetry
• August 1998

Potential intermediates for incorporation of polyhydroxylated prolines into combinatori...

• Tetrahedron Letters
• August 1998

Holographic QSAR of Benzodiazepines

• Quantitative Structure-Activity Relationships
• June 1998

Momentum distributions and molecular property information for <i>trans</i> 1,3 butadien...

• The Journal of Chemical Physics
• February 1998

Transformation of substituted 2H-pyran-5-carboxylates into 3R*-vinyl-1,2R*-cyclopropane...

• New Journal of Chemistry
• January 1998

New Insights on the Reaction of Alkyl 3-Oxo-4-(triphenylphosphoranylidene)butanoate and...

• Journal of Chemical Research Synopses
• January 1998

Atomistic Topological Indices Applied to Benzodiazepines using Various Regression Methods

• Quantitative Structure-Activity Relationships
• January 1998

UNICHEM and Electron Momentum Spectroscopy Investigation into the Valence Electronic St...

• January 1998

Application of DFT and EMS to the Study of Strained Organic Molecules

• Australian Journal of Physics
• January 1998

Predicting maximum bioactivity by effective inversion of neural networks using genetic ...

• Chemometrics and Intelligent Laboratory Systems
• October 1997

Theoretical and (e,2e) Experimental Investigation into the Complete Valence Electronic ...

• Journal of the American Chemical Society
• March 1997

Molecular Modeling Studies of “Flap Up” Mannosyl Cation Mimics

• Journal of Medicinal Chemistry
• January 1996

Electron momentum spectroscopy of [1.1.1]propellane

• Chemical Physics Letters
• October 1995

“I2-Doping” of 1,4-polydienes

• Synthetic Metals
• March 1995

6-(2-Methylpropylthio)-2-pyridyl methanesulfonate

• Acta Crystallographica Section C Crystal Structure Communications
• November 1993

Preparation of Bicyclic Herbicide Precursors by Intramolecular Stork-Danheiser Kinetic ...

• Australian Journal of Chemistry
• January 1992

Quantitative structure-activity studies of pyrethroids

• Pesticide Biochemistry and Physiology
• September 1991

Transition-state analogues as inhibitors for GABA-aminotransferase

• European Journal of Medicinal Chemistry
• March 1991

Carbocation-Mediated Rearrangements Within [n.m.1]Propellane Frameworks

• Australian Journal of Chemistry
• January 1991

Morpheus: a conformation-activity relationships and receptor modeling package

• Journal of Molecular Graphics
• September 1989

A molecular graphics study of factors influencing herbicidal activity of oximes of 3-ac...

• Pesticide Science
• January 1989

Molecular orbital studies of reaction mechanism and transition state structures for GAB...

• European Journal of Medicinal Chemistry
• March 1988

The conformations of 1,1,2,2-tetracyanoethane and 1,2-dichlorotetracyanoethane: a molec...

• Journal of Molecular Structure
• February 1988

The non-Fickian diffusion of deterrents into a nitrocellulose-based propellant

• Journal of Applied Polymer Science
• January 1988

Quantitative Structure-Activity Relationships in Insecticidal Pyrethroid Ethers

• Quantitative Structure-Activity Relationships
• January 1988

A conformational study of the topographical requirements of a phytotropin recognition s...

• Phytochemistry
• January 1987

Conformational energy calculations and electrostatic potentials of dihydrofolate reduct...

• Journal of Medicinal Chemistry
• May 1986

Molecular conformational studies of cellulose nitrate

• Polymer
• May 1986

CNDO/2 Calculations for Organohalides

• Australian Journal of Chemistry
• January 1986

Design, Synthesis and Testing of Transition State Analogues of Alanine Racemase as Anti...

• Australian Journal of Chemistry
• January 1985

Structure-activity relations of convulsant and anticonvulsant barbiturates: a computer-...

• Journal of Medicinal Chemistry
• September 1983

Conformational analysis of picrotoxinin by N.M.R., X-ray crystallography, and molecular...

• Australian Journal of Chemistry
• January 1983

DO BARBITURATE RECEPTORS EXIST?

• Anesthesiology
• September 1982

Conformational analysis of the ergot alkaloids ergotamine and ergotaminine

• Journal of Medicinal Chemistry
• August 1982

The microwave spectrum of HCN dimer

• Journal of Molecular Spectroscopy
• October 1981

Application of Neural Networks to Large Dataset QSAR, Virtual Screening, and Library De...