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  1. Impact of inhibition mechanisms, automation, and computational models on the discovery of organic corrosion inhibitors

    Article • Progress in Materials Science, October 2024, Elsevier

    Professor Dave A Winkler

  2. Exploring the Performance of Linear and Nonlinear Models of Time-of-Flight Secondary Ion Mass Spectrometry Spectra

    Article • Analytical Chemistry, April 2024, American Chemical Society (ACS)

    Professor Dave A Winkler

  3. Computational repurposing of drugs for viral diseases and current and future pandemics

    Article • Journal of Mathematical Chemistry, February 2024, Springer Science + Business Media

    Professor Dave A Winkler

  4. Selection of Electrolyte Additives for Enhanced Mg-Air Battery Performance Supported By Data-Driven Approach

    Article • ECS Meeting Abstracts, December 2023, The Electrochemical Society

    Professor Dave A Winkler

  5. Rational Atom Substitution to Obtain Efficient, Lead‐Free Photocatalytic Perovskites Assisted by Machine Learning and DFT Calculations

    Article • Angewandte Chemie, November 2023, Wiley

    Professor Dave A Winkler

  6. Rational Atom Substitution to Obtain Efficient, Lead‐Free Photocatalytic Perovskites Assisted by Machine Learning and DFT Calculations

    Article • Angewandte Chemie, November 2023, Wiley

    Professor Dave A Winkler

  7. Identifying factors controlling cellular uptake of gold nanoparticles by machine learning

    Article • Journal of Drug Targeting, November 2023, Taylor & Francis

    Professor Dave A Winkler

  8. A Predictive Model for Monolayer‐Selective Metal‐Mediated MoS2 Exfoliation Incorporating Electrostatics

    Article • Advanced Materials Interfaces, October 2023, Wiley

    Professor Dave A Winkler

  9. Signalling pathway crosstalk stimulated by L-proline drives mouse embryonic stem cells to primitive-ectoderm-like cells

    Article • Development, October 2023, The Company of Biologists

    Professor Dave A Winkler

  10. Effect of data preprocessing and machine learning hyperparameters on mass spectrometry imaging models

    Article • Journal of Vacuum Science & Technology A Vacuum Surfaces and Films, September 2023, American Vacuum Society

    Professor Dave A Winkler

  11. Exploiting Advances in Automation and Artificial Intelligence to Find Drugs for Neglected Tropical Diseases

    Article • Pharmaceutical Sciences, June 2023, MaadRayan Publishing Company

    Professor Dave A Winkler

  12. Converting Nanotoxicity Data to Information Using Artificial Intelligence and Simulation

    Article • Chemical Reviews, June 2023, American Chemical Society (ACS)

    Professor Dave A Winkler

  13. Multi-Dimensional Machine Learning Analysis of Polyaniline Films Using Stitched Hyperspectral ToF-SIMS Data

    Article • Analytical Chemistry, May 2023, American Chemical Society (ACS)

    Professor Dave A Winkler

  14. Linear Binary Classifier to Predict Bacterial Biofilm Formation on Polyacrylates

    Article • ACS Applied Materials & Interfaces, March 2023, American Chemical Society (ACS)

    Professor Dave A Winkler

  15. Identifying SARS-CoV-2 Drugs Binding to the Spike Fatty Acid Binding Pocket Using In Silico Docking and Molecular Dynamics

    Article • International Journal of Molecular Sciences, February 2023, MDPI AG

    Professor Dave A Winkler

  16. Exploring the Relationship between Polymer Surface Chemistry and Bacterial Attachment Using ToF‐SIMS and Self‐Organizing maps

    Article • Advanced Materials Interfaces, February 2023, Wiley

    Professor Dave A Winkler

  17. Signalling pathway crosstalk stimulated by L-proline drives differentiation of mouse embryonic stem cells to primitive-ectoderm-like cells

    Article • February 2023, Cold Spring Harbor Laboratory Press

    Professor Dave A Winkler

  18. Identifying medically relevant xenon protein targets by in silico screening of the structural proteome

    Article • Medical Gas Research, January 2023, Medknow

    Professor Dave A Winkler

  19. Discovery and Design of Radiopharmaceuticals by In silico Methods

    Article • Current Radiopharmaceuticals, December 2022, Bentham Science Publishers

    Professor Dave A Winkler

  20. Corrosion Inhibition, Inhibitor Environments, and the Role of Machine Learning

    Article • Corrosion and Materials Degradation, November 2022, MDPI AG

    Professor Dave A Winkler

  21. Machine Learning in the Development of Adsorbents for Clean Energy Application and Greenhouse Gas Capture

    Article • Advanced Science, October 2022, Wiley

    Professor Dave A Winkler

  22. Fusing ToF‐SIMS Images for Spatial‐Spectral Resolution Enhancement using a Convolutional Neural Network

    Article • Advanced Materials Interfaces, October 2022, Wiley

    Professor Dave A Winkler

  23. Feature importance in machine learning models: A fuzzy information fusion approach

    Article • Neurocomputing, October 2022, Elsevier

    Professor Dave A Winkler

  24. Protein corona formation on silver nanoparticles under different conditions

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, October 2022, Elsevier

    Professor Dave A Winkler

  25. Probing the properties of molecules and complex materials using machine learning

    Article • Australian Journal of Chemistry, September 2022, CSIRO Publishing

    Professor Dave A Winkler

  26. European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials

    Article • Journal of Cheminformatics, August 2022, Springer Science + Business Media

    Professor Dave A Winkler, Prof. Iseult Lynch

  27. Energy Interplay in Materials: Unlocking Next‐Generation Synchronous Multisource Energy Conversion with Layered 2D Crystals

    Article • Advanced Materials, August 2022, Wiley

    Dr Marco Fronzi, Professor Dave A Winkler

  28. The impact of machine learning on future tuberculosis drug discovery

    Article • Expert Opinion on Drug Discovery, August 2022, Taylor & Francis

    Professor Dave A Winkler

  29. Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery

    Article • Chemical Reviews, July 2022, American Chemical Society (ACS)

    Professor Dave A Winkler

  30. Potential COVID-19 Therapies from Computational Repurposing of Drugs and Natural Products against the SARS-CoV-2 Helicase

    Article • International Journal of Molecular Sciences, July 2022, MDPI AG

    Professor Dave A Winkler

  31. Two-Dimensional and Three-Dimensional Time-of-Flight Secondary Ion Mass Spectrometry Image Feature Extraction Using a Spatially Aware Convolutional Autoencoder

    Article • Analytical Chemistry, May 2022, American Chemical Society (ACS)

    Professor Dave A Winkler

  32. Machine Learning-assisted Exploration of a Universal Polymer Platform with Charge Transfer-dependent Full-color Emission

    Article • May 2022, American Chemical Society (ACS)

    Professor Dave A Winkler

  33. Computational Repurposing of Drugs and Natural Products Against SARS-CoV-2 Main Protease (Mpro) as Potential COVID-19 Therapies

    Article • Frontiers in Molecular Biosciences, March 2022, Frontiers

    Professor Dave A Winkler

  34. Potential COVID-19 therapies from computational repurposing of drugs and natural products against the SARS-CoV-2 helicase

    Article • March 2022, American Chemical Society (ACS)

    Professor Dave A Winkler

  35. Applications of multivariate analysis and unsupervised machine learning to ToF-SIMS images of organic, bioorganic, and biological systems

    Article • Biointerphases, March 2022, American Vacuum Society

    Professor Dave A Winkler

  36. Potent antimalarial drugs with validated activities

    Article • Nature Machine Intelligence, February 2022, Springer Science + Business Media

    Professor Dave A Winkler

  37. A bright future for engineering piezoelectric 2D crystals

    Article • Chemical Society Reviews, January 2022, Royal Society of Chemistry

    Dr Marco Fronzi, Professor Dave A Winkler, Dr Peter C Sherrell

  38. Data-driven selection of electrolyte additives for aqueous magnesium batteries

    Article • Journal of Materials Chemistry A, January 2022, Royal Society of Chemistry

    Professor Dave A Winkler

  39. Rational Repurposing of Drugs, Clinical Trial Candidates, and Natural Products for SARS-CoV-2 Therapy

    Article • January 2022, Springer Science + Business Media

    Professor Dave A Winkler

  40. Nanoparticle-protein corona complex: understanding multiple interactions between environmental factors, corona formation, and biological activity

    Article • Nanotoxicology, November 2021, Taylor & Francis

    Professor Dave A Winkler

  41. Computationally repurposed drugs and natural products against RNA dependent RNA polymerase as potential COVID-19 therapies

    Article • Molecular Biomedicine, September 2021, Springer Science + Business Media

    Professor Dave A Winkler

  42. Author Correction: In silico comparison of SARS-CoV-2 spike protein-ACE2 binding affinities across species and implications for virus origin

    Article • Scientific Reports, September 2021, Springer Science + Business Media

    Professor Dave A Winkler

  43. Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts

    Article • iScience, September 2021, Elsevier

    Professor Dave A Winkler

  44. Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals Heterostructures

    Article • Advanced Intelligent Systems, August 2021, Wiley

    Professor Dave A Winkler, Dr Marco Fronzi, Dr Olexandr Isayev

  45. Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

    Article • Journal of Chemical Information and Modeling, August 2021, American Chemical Society (ACS)

    Professor Dave A Winkler

  46. A systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations

    Article • July 2021, American Chemical Society (ACS)

    Professor Dave A Winkler

  47. In silico comparison of SARS-CoV-2 spike protein-ACE2 binding affinities across species and implications for virus origin

    Article • Scientific Reports, June 2021, Springer Science + Business Media

    Professor Dave A Winkler

  48. Overcoming roadblocks in computational roadmaps to the future for safe nanotechnology

    Article • Nano Futures, June 2021, Institute of Physics Publishing

    Professor Dave A Winkler

  49. Discovery of synergistic material-topography combinations to achieve immunomodulatory osteoinductive biomaterials using a novel in vitro screening method: The ChemoTopoChip

    Article • Biomaterials, April 2021, Elsevier

    Professor Dave A Winkler

  50. Use of Artificial Intelligence and Machine Learning for Discovery of Drugs for Neglected Tropical Diseases

    Article • Frontiers in Chemistry, March 2021, Frontiers

    Professor Dave A Winkler

  51. Potent In Vitro Peptide Antagonists of the Thrombopoietin Receptor as Potential Myelofibrosis Drugs

    Article • Advanced Therapeutics, January 2021, Wiley

    Professor Dave A Winkler, Jacinta Frances White

  52. Exploring structure-property relationships in magnesium dissolution modulators

    Article • npj Materials Degradation, January 2021, Springer Science + Business Media

    Professor Dave A Winkler

  53. A critical overview of computational approaches employed for COVID-19 drug discovery

    Article • Chemical Society Reviews, January 2021, Royal Society of Chemistry

    Professor Dave A Winkler, Dr Olexandr Isayev

  54. Biomedical nanomaterials: applications, toxicological concerns, and regulatory needs

    Article • Nanotoxicology, December 2020, Taylor & Francis

    Professor Dave A Winkler

  55. A first proposal for how to represent nanomaterials' composition and structure in a standardised way

    Article • Nanomaterials, December 2020, MDPI AG

    Prof. Iseult Lynch, Professor Dave A Winkler

  56. Evolutionary design of optimal surface topographies for biomaterials

    Article • Scientific Reports, December 2020, Springer Science + Business Media

    Professor Dave A Winkler

  57. FACS in the 21st century

    Article • November 2020, Israel Chemical Society (ICS)

    Professor Dave A Winkler

  58. Machine learning property prediction for organic photovoltaic devices

    Article • npj Computational Materials, November 2020, Springer Science + Business Media

    Professor Dave A Winkler

  59. Single-Cell Tracking on Polymer Microarrays Reveals the Impact of Surface Chemistry on Pseudomonas aeruginosa Twitching Speed and Biofilm Development

    Article • ACS Applied Bio Materials, November 2020, American Chemical Society (ACS)

    Professor Dave A Winkler

  60. Analyzing 3D hyperspectral TOF-SIMS depth profile data using self-organizing map-relational perspective mapping

    Article • Biointerphases, November 2020, American Vacuum Society

    Professor Dave A Winkler

  61. Ligand Entropy Is Hard but Should Not Be Ignored

    Article • Journal of Chemical Information and Modeling, October 2020, American Chemical Society (ACS)

    Professor Dave A Winkler

  62. Micro topographical instruction of bacterial attachment, biofilm formation and in vivo host response

    Article • October 2020, Cold Spring Harbor Laboratory Press

    Professor Dave A Winkler

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

    Article • Chemical Physics Letters, October 2020, Elsevier

    Professor Dave A Winkler

  64. High Throughput Screening of Millions of van der Waals Heterostructures for Superlubricant Applications

    Article • Advanced Theory and Simulations, September 2020, Wiley

    Dr Marco Fronzi, Professor Dave A Winkler, Dr Olexandr Isayev

  65. Self-Organizing Map and Relational Perspective Mapping for the Accurate Visualization of High-Dimensional Hyperspectral Data

    Article • Analytical Chemistry, July 2020, American Chemical Society (ACS)

    Professor Dave A Winkler

  66. Role of Artificial Intelligence and Machine Learning in Nanosafety

    Article • Small, June 2020, Wiley

    Professor Dave A Winkler

  67. Immune-Instructive Polymers Control Macrophage Phenotype and Modulate the Foreign Body Response In Vivo

    Article • Matter, June 2020, Elsevier

    Professor Dave A Winkler

  68. Antifibrotic strategies for medical devices

    Article • Advanced Drug Delivery Reviews, June 2020, Elsevier

    Professor Dave A Winkler

  69. New materials that protect against fungal attack

    Article • Science Advances, June 2020, American Association for the Advancement of Science

    Professor Dave A Winkler

  70. Evolutionary design of optimal surface topographies for biomaterials

    Article • May 2020, Cold Spring Harbor Laboratory Press

    Professor Dave A Winkler

  71. Synergistic Material-Topography Combinations to Achieve Immunomodulatory Osteogenic Biomaterials

    Article • May 2020, Cold Spring Harbor Laboratory Press

    Professor Dave A Winkler

  72. Immune Modulation by Design: Using Topography to Control Human Monocyte Attachment and Macrophage Differentiation

    Article • Advanced Science, April 2020, Wiley

    Professor Dave A Winkler

  73. In silico screening of modulators of magnesium dissolution

    Article • Corrosion Science, February 2020, Elsevier

    Professor Dave A Winkler

  74. NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment

    Article • Computational and Structural Biotechnology Journal, January 2020, Elsevier

    Professor Dave A Winkler, Prof. Iseult Lynch

  75. Correction: QSAR without borders

    Article • Chemical Society Reviews, January 2020, Royal Society of Chemistry

    Dr Olexandr Isayev, Professor Dave A Winkler

  76. QSAR without borders

    Article • Chemical Society Reviews, January 2020, Royal Society of Chemistry

    Dr Olexandr Isayev, Professor Dave A Winkler

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

    Article • January 2020, Royal Society of Chemistry

    Professor Dave A Winkler

  78. Predicting Thermal Properties of Crystals Using Machine Learning

    Article • Advanced Theory and Simulations, December 2019, Wiley

    Dr Olexandr Isayev, Professor Dave A Winkler

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

    Article • The Journal of Physical Chemistry C, November 2019, American Chemical Society (ACS)

    Professor Dave A Winkler

  80. Computational Nanotoxicology

    Article • November 2019, Taylor & Francis

    Professor Dave A Winkler

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

    Article • ACS Applied Materials & Interfaces, November 2019, American Chemical Society (ACS)

    Professor Dave A Winkler

  82. Information conte t of surface analysis data sets

    Article • Applied Surface Science, November 2019, Elsevier

    Professor Dave A Winkler

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

    Article • Biointerphases, November 2019, American Institute of Physics

    Professor Dave A Winkler

  84. Massive in Silico Study of Noble Gas Binding to the Structural Proteome

    Article • Journal of Chemical Information and Modeling, October 2019, American Chemical Society (ACS)

    Professor Dave A Winkler

  85. Toward Interpretable Machine Learning Models for Materials Discovery

    Article • Advanced Intelligent Systems, October 2019, Wiley

    Professor Dave A Winkler

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

    Article • Applied Surface Science, September 2019, Elsevier

    Professor Dave A Winkler

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

    Article • Applied Surface Science, June 2019, Elsevier

    Professor Dave A Winkler

  88. Quantifying and extending a useful heuristic for designing low protein attachment materials

    Article • Scientific Reports, January 2019, Springer Science + Business Media

    Professor Dave A Winkler

  89. Evolving the materials and design of robots simultaneously

    Article • Nature Machine Intelligence, January 2019, Springer Science + Business Media

    Professor Dave A Winkler

  90. Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches

    Article • Advanced Theory and Simulations, October 2018, Wiley

    Dr Olexandr Isayev, Professor Dave A Winkler

  91. High-Throughput Assessment and Modeling of a Polymer Library Regulating Human Dental Pulp-Derived Stem Cell Behavior

    Article • ACS Applied Materials & Interfaces, October 2018, American Chemical Society (ACS)

    Professor Nico H Voelcker, Professor Dave A Winkler

  92. Distinguishing Chemically Similar Polyamide Materials with ToF-SIMS Using Self-Organizing Maps and a Universal Data Matrix

    Article • Analytical Chemistry, September 2018, American Chemical Society (ACS)

    Professor Dave A Winkler

  93. Decoding the Rich Biological Properties of Noble Gases: How Well Can We Predict Noble Gas Binding to Diverse Proteins?

    Article • ChemMedChem, August 2018, Wiley

    Professor Dave A Winkler

  94. Corrigendum: Validating Eaton's Hypothesis: Cubane as a Benzene Bioisostere

    Article • Angewandte Chemie, July 2018, Wiley

    Professor Dave A Winkler

  95. Opening the black box of neural networks: methods for interpreting neural network models in clinical applications

    Article • Annals of Translational Medicine, June 2018, AME Publishing Company

    Professor Dave A Winkler

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

    Article • Surface and Interface Analysis, May 2018, Wiley

    Professor Dave A Winkler

  97. Sparse QSAR modelling methods for therapeutic and regenerative medicine

    Article • Journal of Computer-Aided Molecular Design, February 2018, Springer Science + Business Media

    Professor Dave A Winkler

  98. Prediction of Broad-Spectrum Pathogen Attachment to Coating Materials for Biomedical Devices

    Article • ACS Applied Materials & Interfaces, January 2018, American Chemical Society (ACS)

    Professor Paul Williams, Professor Dave A Winkler

  99. Correction to Competitive Inhibition Mechanism of Acetylcholinesterase without Catalytic Active Site Interaction: Study on Functionalized C60 Nanoparticles via in Vitro and in Silico Assays

    Article • ACS Applied Materials & Interfaces, December 2017, American Chemical Society (ACS)

    Professor Dave A Winkler

  100. Predicting the Performance of Organic Corrosion Inhibitors

    Article • Metals, December 2017, MDPI AG

    Professor Dave A Winkler

  101. Correction to “Modeling the Influence of Fatty Acid Incorporation on Mesophase Formation in Amphiphilic Therapeutic Delivery Systems”

    Article • Molecular Pharmaceutics, December 2017, American Chemical Society (ACS)

    Professor Dave A Winkler

  102. Correction to Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

    Article • Chemistry of Materials, November 2017, American Chemical Society (ACS)

    Professor Dave A Winkler

  103. Biomimetic molecular design tools that learn, evolve, and adapt

    Article • Beilstein Journal of Organic Chemistry, June 2017, Beilstein Institut

    Professor Dave A Winkler

  104. Competitive Inhibition Mechanism of Acetylcholinesterase without Catalytic Active Site Interaction: Study on Functionalized C60 Nanoparticles via in Vitro and in Silico Assays

    Article • ACS Applied Materials & Interfaces, May 2017, American Chemical Society (ACS)

    Professor Dave A Winkler

  105. Computational Modeling and Simulation of CO2 Capture by Aqueous Amines

    Article • Chemical Reviews, May 2017, American Chemical Society (ACS)

    Professor Dave A Winkler

  106. Toward a systematic exploration of nano-bio interactions

    Article • Toxicology and Applied Pharmacology, May 2017, Elsevier

    Professor Dave A Winkler

  107. Computers can accelerate design of magnetic agents for the diagnosis & treatment of serious illneses

    Article • Current Medicinal Chemistry, March 2017, Bentham Science Publishers

    Professor Dave A Winkler

  108. Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

    Article • Chemistry of Materials, March 2017, American Chemical Society (ACS)

    Professor Dave A Winkler

  109. De novo Drug Design - Ye olde Scoring Problem Revisited

    Article • Molecular Informatics, January 2017, Wiley

    Professor Dave A Winkler

  110. Computational Approaches

    Article • January 2017, Elsevier

    Professor Dave A Winkler

  111. Abstract B032: The PI3K-γ inhibitor, IPI-549, increases antitumor immunity by targeting tumor-associated myeloid cells and remodeling the immune-suppressive tumor microenvironment

    Article • Cancer Immunology Research, October 2016, American Association for Cancer Research (AACR)

    Professor Dave A Winkler

  112. Performance of Deep and Shallow Neural Networks, the Universal Approximation Theorem, Activity Cliffs, and QSAR

    Article • Molecular Informatics, October 2016, Wiley

    Professor Dave A Winkler

  113. Aluminum toxicity risk reduction as a result of reduced acid deposition in Adirondack lakes and ponds

    Article • Environmental Monitoring and Assessment, October 2016, Springer Science + Business Media

    Professor Dave A Winkler

  114. Molecular Markers for Pyrethrin Autoxidation in Stored Pyrethrum Crop: Analysis and Structure Determination

    Article • Journal of Agricultural and Food Chemistry, September 2016, American Chemical Society (ACS)

    Professor Dave A Winkler

  115. Abstract 554: Checkpoint blockade therapy is improved by altering the immune suppressive microenvironment with IPI-549, a potent and selective inhibitor of PI3K-gamma, in preclinical models

    Article • Cancer Research, July 2016, American Association for Cancer Research (AACR)

    Professor Dave A Winkler

  116. A renaissance of neural networks in drug discovery

    Article • Expert Opinion on Drug Discovery, July 2016, Taylor & Francis

    Professor Dave A Winkler

  117. A thrombopoietin receptor antagonist is capable of depleting myelofibrosis hematopoietic stem and progenitor cells

    Article • Blood, June 2016, American Society of Hematology

    Professor Dave A Winkler

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

    Article • Blood, May 2016, American Society of Hematology

    Professor Dave A Winkler

  119. Discovery and Optimization of Materials Using Evolutionary Approaches

    Article • Chemical Reviews, May 2016, American Chemical Society (ACS)

    Professor Dave A Winkler

  120. An Experimental and Computational Approach to the Development of ZnO Nanoparticles that are Safe by Design

    Article • Small, May 2016, Wiley

    Professor Dave A Winkler

  121. Recent advances, and unresolved issues, in the application of computational modelling to the prediction of the biological effects of nanomaterials

    Article • Toxicology and Applied Pharmacology, May 2016, Elsevier

    Professor Dave A Winkler

  122. Using high throughput experimental data and in silico models to discover alternatives to toxic chromate corrosion inhibitors

    Article • Corrosion Science, May 2016, Elsevier

    Professor Dave A Winkler

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

    Article • Nanotoxicology, April 2016, Taylor & Francis

    Professor Dave A Winkler

  124. The diverse biological properties of the chemically inert noble gases

    Article • Pharmacology & Therapeutics, April 2016, Elsevier

    Professor Dave A Winkler

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

    Article • Pure and Applied Chemistry, March 2016, De Gruyter

    Professor Dave A Winkler

  126. Modeling the Influence of Fatty Acid Incorporation on Mesophase Formation in Amphiphilic Therapeutic Delivery Systems

    Article • Molecular Pharmaceutics, February 2016, American Chemical Society (ACS)

    Professor Dave A Winkler

  127. Validating Eaton's Hypothesis: Cubane as a Benzene Bioisostere

    Article • Angewandte Chemie, February 2016, Wiley

    Professor Dave A Winkler, Dr Gregory Paul Savage

  128. Understanding the Roles of the “Two QSARs”

    Article • Journal of Chemical Information and Modeling, January 2016, American Chemical Society (ACS)

    Professor Dave A Winkler

  129. Chemistry space–time

    Article • Perspectives in Science, December 2015, Elsevier

    Professor Dave A Winkler

  130. Surface-water Interface Induces Conformational Changes Critical for Protein Adsorption: Implications for Monolayer Formation of EAS Hydrophobin

    Article • Frontiers in Molecular Biosciences, November 2015, Frontiers

    Professor Dave A Winkler

  131. Robust Prediction of Personalized Cell Recognition from a Cancer Population by a Dual Targeting Nanoparticle Library

    Article • Advanced Functional Materials, October 2015, Wiley

    Professor Dave A Winkler

  132. Working out how good a predictive model is

    Article • Journal of Chemical Information and Modeling, July 2015, American Chemical Society (ACS)

    Professor Dave A Winkler

  133. Relevance Vector Machines: Sparse Classification Methods for QSAR

    Article • Journal of Chemical Information and Modeling, July 2015, American Chemical Society (ACS)

    Professor Dave A Winkler

  134. A Bright Future for Evolutionary Methods in Drug Design

    Article • ChemMedChem, June 2015, Wiley

    Professor Dave A Winkler

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

    Article • Advanced Materials, June 2015, Wiley

    Professor Dave A Winkler

  136. Using modern mathematics to discover new biological mechanisms

    Article • Proceedings of the National Academy of Sciences, March 2015, Proceedings of the National Academy of Sciences

    Professor Dave A Winkler

  137. Sparse feature selection identifies H2A.Z as a novel, pattern-specific biomarker for asymmetrically self-renewing distributed stem cells

    Article • Stem Cell Research, March 2015, Elsevier

    Professor Dave A Winkler

  138. Brooktrout Lake Case Study: Biotic Recovery from Acid Deposition 20 Years after the 1990 Clean Air Act Amendments

    Article • Environmental Science & Technology, February 2015, American Chemical Society (ACS)

    Professor Dave A Winkler

  139. Thermostability and reversibility of silver nanoparticle–protein binding

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Pu Chun Ke, Professor Dave A Winkler

  140. Towards computational design of zeolite catalysts for CO2 reduction

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Professor Dave A Winkler

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

    Article • Australian Journal of Chemistry, January 2015, CSIRO Publishing

    Professor Dave A Winkler

  142. Immobilisation of a thrombopoietin peptidic mimic by self-assembled monolayers for culture of CD34+ cells

    Article • Biomaterials, January 2015, Elsevier

    Professor Dave A Winkler

  143. A Thrombopoietin Antagonist Is Capable of Affecting Stem and Progenitor Cells of Patients with Myelofibrosis

    Article • Blood, December 2014, American Society of Hematology

    Professor Dave A Winkler

  144. Understanding how nanoparticles affect biology

    Article • Nano Research, November 2014, Tsinghua University Press

    Professor Dave A Winkler

  145. Illuminating Flash Point: Comprehensive Prediction Models

    Article • Molecular Informatics, November 2014, Wiley

    Professor Dave A Winkler

  146. Contrasting Effects of Nanoparticle Binding on Protein Denaturation

    Article • The Journal of Physical Chemistry C, September 2014, American Chemical Society (ACS)

    Professor Amanda S Barnard, Dr Pu Chun Ke, Professor Dave A Winkler

  147. Materials for stem cell factories of the future

    Article • Nature Materials, June 2014, Springer Science + Business Media

    Professor Dave A Winkler

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

    Article • ChemMedChem, April 2014, Wiley

    Professor Dave A Winkler

  149. Ultrafast Fabrication of Covalently Cross-linked Multifunctional Graphene Oxide Monoliths

    Article • Advanced Functional Materials, April 2014, Wiley

    Professor Dave A Winkler

  150. Modelling and predicting the biological effects of nanomaterials

    Article • SAR and QSAR in Environmental Research, February 2014, Taylor & Francis

    Professor Dave A Winkler

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

    Article • Green Chemistry, January 2014, Royal Society of Chemistry

    Professor Dave A Winkler, Professor ivan s cole

  152. Materiomics

    Article • January 2014, Elsevier

    Professor Dave A Winkler

  153. Modelling and Prediction of Bacterial Attachment to Polymers

    Article • Advanced Functional Materials, December 2013, Wiley

    Professor Dave A Winkler

  154. Applying quantitative structure–activity relationship approaches to nanotoxicology: Current status and future potential

    Article • Toxicology, November 2013, Elsevier

    Professor Dave A Winkler

  155. Mesenchymal stromal cell turnover in the normal adult lung revisited

    Article • AJP Lung Cellular and Molecular Physiology, November 2013, American Physiological Society

    Professor Dave A Winkler

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

    Article • Experimental Hematology, August 2013, Elsevier

    Professor Dave A Winkler

  157. Aqueous Solubility Prediction: Do Crystal Lattice Interactions Help?

    Article • Molecular Pharmaceutics, July 2013, American Chemical Society (ACS)

    Professor Dave A Winkler

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

    Article • Crystal Growth & Design, June 2013, American Chemical Society (ACS)

    Professor Dave A Winkler

  159. Potent Agonists of a Hematopoietic Stem Cell Cytokine Receptor, c-Mpl

    Article • ChemMedChem, March 2013, Wiley

    Professor Dave A Winkler, Jacinta Frances White

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

    Article • Molecular Pharmaceutics, March 2013, American Chemical Society (ACS)

    Professor Dave A Winkler

  161. Correction to Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds

    Article • Journal of Chemical Information and Modeling, February 2013, American Chemical Society (ACS)

    Professor Dave A Winkler

  162. Computational Modeling and Prediction of the Complex Time-Dependent Phase Behavior of Lyotropic Liquid Crystals under in Meso Crystallization Conditions

    Article • Crystal Growth & Design, February 2013, American Chemical Society (ACS)

    Professor Dave A Winkler

  163. Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds

    Article • Journal of Chemical Information and Modeling, January 2013, American Chemical Society (ACS)

    Professor Dave A Winkler

  164. Autologous Neosphincters and Novel Technologies for Fecal continence

    Article • December 2012, Springer Science + Business Media

    Professor Dave A Winkler

  165. Modeling Biological Activities of Nanoparticles

    Article • Nano Letters, October 2012, American Chemical Society (ACS)

    Professor Dave A Winkler

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

    Article • Stem Cell Research, March 2012, Elsevier

    Professor Dave A Winkler

  167. Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

    Article • Chemical Reviews, January 2012, American Chemical Society (ACS)

    Professor Dave A Winkler

  168. Computational Approaches

    Article • January 2012, Elsevier

    Professor Dave A Winkler

  169. Robust, quantitative tools for modelling ex-vivo expansion of haematopoietic stem cells and progenitors

    Article • Molecular BioSystems, January 2012, Royal Society of Chemistry

    Professor Dave A Winkler

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

    Article • Journal of Materials Chemistry, January 2012, Royal Society of Chemistry

    Professor Dave A Winkler

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

    Article • Nanoscale, January 2012, Royal Society of Chemistry

    Dr Silvia Marchesan, Professor Dave A Winkler

  172. Structure and Function of Ecdysone Receptors—Interactions with Ecdysteroids and Synthetic Agonists

    Article • January 2012, Elsevier

    Professor Dave A Winkler

  173. Modeling the molecular basis for α4β1 integrin antagonism

    Article • Bioorganic & Medicinal Chemistry, October 2011, Elsevier

    Professor Dave A Winkler

  174. Principal signalling complexes in haematopoiesis: Structural aspects and mimetic discovery

    Article • Cytokine & Growth Factor Reviews, August 2011, Elsevier

    Professor Dave A Winkler

  175. Binding Inhibitors of the Bacterial Sliding Clamp by Design

    Article • Journal of Medicinal Chemistry, June 2011, American Chemical Society (ACS)

    Professor Dave A Winkler

  176. A General Model for Binary Cell Fate Decision Gene Circuits with Degeneracy: Indeterminacy and Switch Behavior in the Absence of Cooperativity

    Article • PLoS ONE, May 2011, PLOS

    Professor Dave A Winkler

  177. Tripeptide Motifs in Biology: Targets for Peptidomimetic Design

    Article • Journal of Medicinal Chemistry, March 2011, American Chemical Society (ACS)

    Professor Dave A Winkler

  178. Modelling topoisomerase I inhibition by minor groove binders

    Article • Bioorganic & Medicinal Chemistry, February 2011, Elsevier

    Professor Dave A Winkler

  179. Synthesis, binding and bioactivity of γ-methylene γ-lactam ecdysone receptor ligands: Advantages of QSAR models for flexible receptors

    Article • Bioorganic & Medicinal Chemistry, August 2010, Elsevier

    Professor Dave A Winkler

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

    Article • ChemInform, June 2010, Wiley

    Professor Dave A Winkler

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

    Article • ACS Chemical Biology, June 2010, American Chemical Society (ACS)

    Professor Dave A Winkler, Jacinta Frances White

  182. ChemInform Abstract: New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial Chemistry.

    Article • ChemInform, June 2010, Wiley

    Professor Dave A Winkler

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

    Article • ChemMedChem, June 2010, Wiley

    Professor Dave A Winkler

  184. Robust modelling of solubility in supercritical carbon dioxide using Bayesian methods

    Article • Journal of Molecular Graphics and Modelling, April 2010, Elsevier

    Professor Dave A Winkler

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

    Article • ChemMedChem, October 2009, Wiley

    Professor Dave A Winkler

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

    Article • Artificial Life, October 2009, The MIT Press

    Professor Dave A Winkler

  187. An Optimal Self-Pruning Neural Network and Nonlinear Descriptor Selection in QSAR

    Article • QSAR & Combinatorial Science, June 2009, Wiley

    Professor Dave A Winkler

  188. Conformational analysis of folates and folate analogues

    Article • International Journal of Quantum Chemistry, June 2009, Wiley

    Professor Dave A Winkler

  189. Design of transition-state analogues for gaba-transaminase

    Article • International Journal of Quantum Chemistry, June 2009, Wiley

    Professor Dave A Winkler

  190. Stem cell decision making and critical-like exploratory networks

    Article • Stem Cell Research, May 2009, Elsevier

    Professor Dave A Winkler

  191. Optimal Sparse Descriptor Selection for QSAR Using Bayesian Methods

    Article • QSAR & Combinatorial Science, April 2009, Wiley

    Professor Dave A Winkler

  192. Toward Novel Universal Descriptors: Charge Fingerprints

    Article • Journal of Chemical Information and Modeling, February 2009, American Chemical Society (ACS)

    Professor Dave A Winkler

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

    Article • Energy Procedia, February 2009, Elsevier

    Professor Dave A Winkler

  194. Consistent concepts of self-organization and self-assembly

    Article • Complexity, November 2008, Wiley

    Professor Dave A Winkler

  195. Toward a Rosetta stone for the stem cell genome: Stochastic gene expression, network architecture, and external influences

    Article • Stem Cell Research, September 2008, Elsevier

    Professor Dave A Winkler

  196. Classification of emergence and its relation to self-organization

    Article • Complexity, May 2008, Wiley

    Professor Dave A Winkler

  197. Critical-like self-organization and natural selection: Two facets of a single evolutionary process?

    Article • Biosystems, May 2008, Elsevier

    Professor Dave A Winkler

  198. Bayesian Regularization of Neural Networks

    Article • January 2008, Springer Science + Business Media

    Professor Dave A Winkler

  199. Network models in drug discovery and regenerative medicine

    Article • January 2008, Elsevier

    Professor Dave A Winkler

  200. Parasiticidal 2-alkoxy- and 2-aryloxyiminoalkyl trifluoromethanesulfonanilides

    Article • Bioorganic & Medicinal Chemistry Letters, January 2008, Elsevier

    Professor Dave A Winkler

  201. A Methodology for Applying Energy Harvesting to Extend Wildlife Tag Lifetime

    Article • January 2008, ASME International

    Professor Dave A Winkler

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

    Article • ChemInform, May 2007, Wiley

    Professor Dave A Winkler

  203. Erratum to “Orbital based electronic structural signatures of the guanine keto G-7H/G-9H tautomer pair as studied using dual space analysis” [Biophys. Chem. 121 (2006) 105–120]

    Article • Biophysical Chemistry, February 2007, Elsevier

    Professor Dave A Winkler

  204. Discovery of (Z)-2-phenyl-3-(1H-pyrrol-2-yl)acrylonitrile derivatives active against Haemonchus contortus and Ctenocephalides felis (cat flea)

    Article • Bioorganic & Medicinal Chemistry Letters, February 2007, Elsevier

    Professor Dave A Winkler

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

    Article • January 2007, Springer Science + Business Media

    Professor Dave A Winkler

  206. An experimental and theoretical study into the valence electronic structure of bicyclo[2.2.1]hepta-2,5-dione

    Article • Journal of Physics B Atomic Molecular and Optical Physics, May 2006, Institute of Physics Publishing

    Professor Dave A Winkler

  207. Orbital based electronic structural signatures of the guanine keto G-7H/G-9H tautomer pair as studied using dual space analysis

    Article • Biophysical Chemistry, May 2006, Elsevier

    Professor Dave A Winkler

  208. Scaled vehicle tire characteristics: dimensionless analysis

    Article • Vehicle System Dynamics, February 2006, Taylor & Francis

    Professor Dave A Winkler

  209. Simulation and Modelling of Chemical and Biological Complex Systems

    Article • Australian Journal of Chemistry, January 2006, CSIRO Publishing

    Professor Dave A Winkler

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

    Article • Australian Journal of Chemistry, January 2006, CSIRO Publishing

    Professor Dave A Winkler

  211. Overview of Quantitative Structure-Activity Relationships (QSAR)

    Article • September 2005, Wiley

    Professor Dave A Winkler

  212. Investigation into the Valence Electronic Structure of Norbornene Using Electron Momentum Spectroscopy, Green's Function, and Density Functional Theories

    Article • The Journal of Physical Chemistry A, September 2005, American Chemical Society (ACS)

    Professor Dave A Winkler

  213. Predictive Bayesian neural network models of MHC class II peptide binding

    Article • Journal of Molecular Graphics and Modelling, June 2005, Elsevier

    Professor Dave A Winkler

  214. The X-ray Structure of a Hemipteran Ecdysone Receptor Ligand-binding Domain

    Article • Journal of Biological Chemistry, April 2005, American Society for Biochemistry & Molecular Biology (ASBMB)

    Professor Dave A Winkler

  215. Nitrile Oxide Cycloaddition Chemistry Using Benzotriazole as a Steric Auxiliary

    Article • Australian Journal of Chemistry, January 2005, CSIRO Publishing

    Dr Gregory Paul Savage, Professor Dave A Winkler

  216. Predictive Human Intestinal Absorption QSAR Models Using Bayesian Regularized Neural Networks

    Article • Australian Journal of Chemistry, January 2005, CSIRO Publishing

    Professor Dave A Winkler

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

    Article • Journal of Physics and Chemistry of Solids, December 2004, Elsevier

    Professor Dave A Winkler

  218. Norbornane: An investigation into its valence electronic structure using electron momentum spectroscopy, and density functional and Green’s function theories

    Article • The Journal of Chemical Physics, December 2004, American Institute of Physics

    Professor Dave A Winkler

  219. Broad-Based Quantitative Structure−Activity Relationship Modeling of Potency and Selectivity of Farnesyltransferase Inhibitors Using a Bayesian Regularized Neural Network

    Article • Journal of Medicinal Chemistry, October 2004, American Chemical Society (ACS)

    Professor Dave A Winkler

  220. Rapid Prediction of Chemical Metabolism by Human UDP-glucuronosyltransferase Isoforms Using Quantum Chemical Descriptors Derived with the Electronegativity Equalization Method

    Article • Journal of Medicinal Chemistry, October 2004, American Chemical Society (ACS)

    Professor Dave A Winkler

  221. Modelling blood–brain barrier partitioning using Bayesian neural nets

    Article • Journal of Molecular Graphics and Modelling, July 2004, Elsevier

    Professor Dave A Winkler

  222. Foreword

    Article • Journal of Molecular Graphics and Modelling, July 2004, Elsevier

    Professor Dave A Winkler

  223. Highly Flexible Ligand Binding Pocket of Ecdysone Receptor

    Article • Journal of Biological Chemistry, June 2004, Elsevier

    Professor Dave A Winkler

  224. Bayesian neural nets for modeling in drug discovery

    Article • Drug Discovery Today BIOSILICO, May 2004, Elsevier

    Professor Dave A Winkler

  225. Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP-Glucuronosyltransferase Isoforms.

    Article • ChemInform, February 2004, Wiley

    Professor Dave A Winkler

  226. Neural Networks as Robust Tools in Drug Lead Discovery and Development

    Article • Molecular Biotechnology, January 2004, Springer Science + Business Media

    Professor Dave A Winkler

  227. Synthesis, Biological Activity, and QSAR Studies of Antimicrobial Agents Containing Biguanide Isosteres

    Article • Australian Journal of Chemistry, January 2004, CSIRO Publishing

    Professor Dave A Winkler

  228. Neural networks in ADME and toxicity prediction

    Article • Drugs of the Future, January 2004, Prous Science

    Professor Dave A Winkler

  229. Exploring the electronic structure of 2,6-stelladione from momentum space I: the p-dominant molecular orbitals in the outer valence shell

    Article • Chemical Physics Letters, December 2003, Elsevier

    Professor Dave A Winkler

  230. Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP-Glucuronosyltransferase Isoforms

    Article • Journal of Chemical Information and Modeling, September 2003, American Chemical Society (ACS)

    Professor Dave A Winkler

  231. An electron momentum spectroscopy and density functional theory study of the outer valence electronic structure of stella-2,6-dione

    Article • Journal of Physics B Atomic Molecular and Optical Physics, July 2003, Institute of Physics Publishing

    Professor Dave A Winkler

  232. Foreword

    Article • Journal of Molecular Graphics and Modelling, March 2003, Elsevier

    Professor Dave A Winkler

  233. Comprehensive Experimental and Theoretical Study into the Complete Valence Electronic Structure of Norbornadiene

    Article • The Journal of Physical Chemistry A, September 2002, American Chemical Society (ACS)

    Professor Dave A Winkler

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

    Article • Journal of Electron Spectroscopy and Related Phenomena, May 2002, Elsevier

    Professor Dave A Winkler

  235. Influence of benign cellular changes in diagnosis of cervical cancer using IR microspectroscopy

    Article • Biopolymers, January 2002, Wiley

    Professor Dave A Winkler

  236. The role of quantitative structure - activity relationships (QSAR) in biomolecular discovery

    Article • Briefings in Bioinformatics, January 2002, Oxford University Press (OUP)

    Professor Dave A Winkler

  237. The broader applications of neural and genetic modelling methods

    Article • Drug Discovery Today, December 2001, Elsevier

    Professor Dave A Winkler

  238. High-resolution electron momentum spectroscopy of molecules

    Article • Journal of the Chemical Society Perkin Transactions 2, November 2001, Royal Society of Chemistry

    Professor Dave A Winkler

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

    Article • Journal of Molecular Graphics and Modelling, October 2001, Elsevier

    Professor Dave A Winkler

  240. Structure-based design of inhibitors of the rice blast fungal enzyme trihydroxynaphthalene reductase

    Article • Journal of Molecular Graphics and Modelling, October 2001, Elsevier

    Professor Dave A Winkler

  241. Quantitative Structure−Activity Relationship Studies Using Gaussian Processes

    Article • Journal of Chemical Information and Modeling, April 2001, American Chemical Society (ACS)

    Professor Dave A Winkler

  242. Core molecular orbital contribution to N2O isomerization as studied using theoretical electron momentum spectroscopy

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, January 2001, Elsevier

    Professor Dave A Winkler

  243. A high-resolution electron momentum spectroscopy and density functional theory study into the complete valence electronic structure of allene

    Article • Journal of Computational Chemistry, January 2001, Wiley

    Professor Dave A Winkler

  244. Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks

    Article • Journal of Chemical Information and Modeling, October 2000, American Chemical Society (ACS)

    Professor Dave A Winkler

  245. Robust QSAR Models from Novel Descriptors and Bayesian Regularised Neural Networks

    Article • Molecular Simulation, August 2000, Taylor & Francis

    Professor Dave A Winkler

  246. A Quantitative Structure−Activity Relationships Model for the Acute Toxicity of Substituted Benzenes to Tetrahymena pyriformis Using Bayesian-Regularized Neural Networks

    Article • Chemical Research in Toxicology, May 2000, American Chemical Society (ACS)

    Professor Dave A Winkler

  247. A Density Functional Theory and Electron Momentum Spectroscopy Study into the Complete Valence Electronic Structure of Cubane

    Article • Journal of the American Chemical Society, April 2000, American Chemical Society (ACS)

    Professor Dave A Winkler

  248. The Computer Simulation of High Throughput Screening of Bioactive Molecules

    Article • January 2000, Springer Science + Business Media

    Professor Dave A Winkler

  249. Robust QSAR Models Using Bayesian Regularized Neural Networks

    Article • Journal of Medicinal Chemistry, July 1999, American Chemical Society (ACS)

    Professor Dave A Winkler

  250. Electron momentum spectroscopy studies on atom and molecules using monochromated electrons

    Article • Le Journal de Physique Colloques, June 1999, EDP Sciences

    Professor Dave A Winkler

  251. ChemInform Abstract: New Insights on the Reaction of Alkyl 3‐Oxo‐4‐(triphenylphosphoranylidene)butanoate and Aldehydes under Concentrated Condensation Conditions. One‐Pot Synthesis of Highly Functionalized 6‐Oxocyclohex‐4‐ene‐1,3‐dicarboxylates.

    Article • ChemInform, May 1999, Wiley

    Professor Dave A Winkler

  252. An electron momentum spectroscopy and density functional theory investigation into the complete valence electronic structure of ethylene oxide

    Article • Journal of Physics B Atomic Molecular and Optical Physics, January 1999, Institute of Physics Publishing

    Professor Dave A Winkler

  253. Synthesis of homorhamnojirimycins and related trihydroxypipecolic acid derivatives via divergent bicyclic amino lactone intermediates: Inhibition of naringinase (L-rhamnosidase) and dTDP-rhamnose biosynthesis

    Article • Journal of the Chemical Society Perkin Transactions 1, January 1999, Royal Society of Chemistry

    Professor Dave A Winkler

  254. Piperidine analogues of D-galactose as potent inhibitors of α-galactosidase: Synthesis by stannane-mediated hydroxymethylation of 5-azido-1,4-lactones. Structural relationships between D-galactosidase and L-rhamnosidase inhibitors

    Article • Journal of the Chemical Society Perkin Transactions 1, January 1999, Royal Society of Chemistry

    Professor Dave A Winkler

  255. Investigation of 5-HT4 agonist activities using molecular field analysis

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1999, Royal Society of Chemistry

    Professor Dave A Winkler

  256. An investigation into FTIR spectroscopy as a biodiagnostic tool for cervical cancer

    Article • Biospectroscopy, December 1998, Wiley

    Professor Dave A Winkler

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

    Article • Journal of Chemical Information and Modeling, October 1998, American Chemical Society (ACS)

    Professor Dave A Winkler

  258. 5-epi-Deoxyrhamnojirimycin is a potent inhibitor of an α-l-rhamnosidase: 5-epi-deoxymannojirimycin is not a potent inhibitor of an α-d-mannosidase

    Article • Tetrahedron Asymmetry, August 1998, Elsevier

    Professor Dave A Winkler

  259. Potential intermediates for incorporation of polyhydroxylated prolines into combinatorial libraries

    Article • Tetrahedron Letters, August 1998, Elsevier

    Professor Dave A Winkler

  260. Holographic QSAR of Benzodiazepines

    Article • QSAR & Combinatorial Science, June 1998, Wiley

    Professor Dave A Winkler

  261. Momentum distributions and molecular property information for trans 1,3 butadiene: An electron momentum spectroscopy and density functional theory investigation

    Article • The Journal of Chemical Physics, February 1998, American Institute of Physics

    Professor Dave A Winkler

  262. Holographic Neural Networks as Nonlinear Discriminants for Chemical Applications

    Article • Journal of Chemical Information and Modeling, January 1998, American Chemical Society (ACS)

    Professor Dave A Winkler

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

    Article • New Journal of Chemistry, January 1998, Royal Society of Chemistry

    Professor Dave A Winkler

  264. New Insights on the Reaction of Alkyl 3-Oxo-4-(triphenylphosphoranylidene)butanoate and Aldehydes under Concentrated Condensation Conditions. One-pot Synthesis of Highly Functionalised 6-Oxocyclohex-4-ene-1,3-dicarboxylates

    Article • Journal of Chemical Research Synopses, January 1998, Royal Society of Chemistry

    Professor Dave A Winkler

  265. Atomistic Topological Indices Applied to Benzodiazepines using Various Regression Methods

    Article • QSAR & Combinatorial Science, January 1998, Wiley

    Professor Dave A Winkler

  266. UNICHEM and Electron Momentum Spectroscopy Investigation into the Valence Electronic Structure of trans 1,3 Butadiene

    Article • January 1998, Springer Science + Business Media

    Professor Dave A Winkler

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

    Article • Australian Journal of Physics, January 1998, CSIRO Publishing

    Professor Dave A Winkler

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

    Article • Chemometrics and Intelligent Laboratory Systems, October 1997, Elsevier

    Professor Dave A Winkler

  269. Theoretical and (e,2e) Experimental Investigation into the Complete Valence Electronic Structure of [1.1.1]Propellane

    Article • Journal of the American Chemical Society, March 1997, American Chemical Society (ACS)

    Professor Dave A Winkler

  270. Cross-validatory Selection of Test and Validation Sets in Multivariate Calibration and Neural Networks as Applied to Spectroscopy

    Article • The Analyst, January 1997, Royal Society of Chemistry

    Professor Dave A Winkler

  271. A Chemically Intuitive Molecular Index Based on the Eigenvalues of a Modified Adjacency Matrix

    Article • QSAR & Combinatorial Science, January 1997, Wiley

    Professor Dave A Winkler

  272. Molecular Modeling Studies of “Flap Up” Mannosyl Cation Mimics

    Article • Journal of Medicinal Chemistry, January 1996, American Chemical Society (ACS)

    Professor Dave A Winkler

  273. The Synthesis of Bisguanidinoalkanes and Guanidinoalkanes, N- or N'-Substituted With Pyrimidines, as Analogues of Chlorhexidine

    Article • Australian Journal of Chemistry, January 1996, CSIRO Publishing

    Professor Dave A Winkler

  274. Using Artificial Neural Networks to Predict Biological Activity from Simple Molecular Structural Considerations

    Article • QSAR & Combinatorial Science, January 1996, Wiley

    Professor Dave A Winkler

  275. Electron momentum spectroscopy of [1.1.1]propellane

    Article • Chemical Physics Letters, October 1995, Elsevier

    Professor Dave A Winkler

  276. “I2-Doping” of 1,4-polydienes

    Article • Synthetic Metals, March 1995, Elsevier

    Professor Dave A Winkler

  277. Conducting Polymers from Polybutadiene: Molecular Configuration Effects on the Iodine-Induced Conjugation Reactions

    Article • Macromolecules, November 1994, American Chemical Society (ACS)

    Professor Dave A Winkler

  278. Mapping Analytic Functions Using Neural Networks

    Article • Journal of Chemical Information and Modeling, November 1994, American Chemical Society (ACS)

    Professor Dave A Winkler

  279. 6-(2-Methylpropylthio)-2-pyridyl methanesulfonate

    Article • Acta Crystallographica Section C Crystal Structure Communications, November 1993, International Union of Crystallography

    Professor Dave A Winkler

  280. Preparation of Bicyclic Herbicide Precursors by Intramolecular Stork-Danheiser Kinetic Alkylation Reactions of Methyl 1-(Haloalkyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate Derivatives

    Article • Australian Journal of Chemistry, January 1992, CSIRO Publishing

    Professor Dave A Winkler

  281. Quantitative structure-activity studies of pyrethroids

    Article • Pesticide Biochemistry and Physiology, September 1991, Elsevier

    Professor Dave A Winkler

  282. Transition-state analogues as inhibitors for GABA-aminotransferase

    Article • European Journal of Medicinal Chemistry, March 1991, Elsevier

    Professor Dave A Winkler

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

    Article • Australian Journal of Chemistry, January 1991, CSIRO Publishing

    Professor Dave A Winkler

  284. Triatomic molecules: meeting places for experiment and theory

    Article • Journal of Molecular Structure, June 1990, Elsevier

    Professor Dave A Winkler

  285. Production of interstellar HCN and HNC

    Article • The Astrophysical Journal, December 1989, American Astronomical Society

    Professor Dave A Winkler

  286. Morpheus: a conformation-activity relationships and receptor modeling package

    Article • Journal of Molecular Graphics, September 1989, Elsevier

    Professor Dave A Winkler

  287. Design of potential anti-HIV agents. 1. Mannosidase inhibitors

    Article • Journal of Medicinal Chemistry, September 1989, American Chemical Society (ACS)

    Professor Dave A Winkler

  288. Molecular identification number for substructure searches

    Article • Journal of Chemical Information and Modeling, August 1989, American Chemical Society (ACS)

    Professor Dave A Winkler

  289. A molecular graphics study of factors influencing herbicidal activity of oximes of 3-acyl-tetrahydro-2H-pyran-2,4-diones

    Article • Pesticide Science, January 1989, Wiley

    Professor Dave A Winkler

  290. Paleoecology and hypsilophodontid behavior at the Proctor Lake dinosaur locality (Early Cretaceous), Texas

    Article • Geological Society of America Special Papers, January 1989, Geological Society of America

    Professor Dave A Winkler

  291. Targeted cytotoxic cells as a novel form of cancer immunotherapy

    Article • Molecular Immunology, November 1988, Elsevier

    Professor Dave A Winkler

  292. Molecular orbital studies of reaction mechanism and transition state structures for GABA-transaminase

    Article • European Journal of Medicinal Chemistry, March 1988, Elsevier

    Professor Dave A Winkler

  293. The conformations of 1,1,2,2-tetracyanoethane and 1,2-dichlorotetracyanoethane: a molecular orbital, dipole moment and kerr effect study

    Article • Journal of Molecular Structure, February 1988, Elsevier

    Professor Dave A Winkler

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

    Article • Journal of Applied Polymer Science, January 1988, Wiley

    Professor Dave A Winkler

  295. Quantitative Structure-Activity Relationships in Insecticidal Pyrethroid Ethers

    Article • QSAR & Combinatorial Science, January 1988, Wiley

    Professor Dave A Winkler

  296. A variational description of the rotational and vibrational states of triatomic molecules using numerical wavefunctions

    Article • Molecular Physics, September 1987, Taylor & Francis

    Professor Dave A Winkler

  297. Invalidation of Lowry protein estimations and macrophage 3H deoxyglucose uptake by plastic tubes and airflow

    Article • Journal of Immunological Methods, April 1987, Elsevier

    Professor Dave A Winkler

  298. A conformational study of the topographical requirements of a phytotropin recognition site on the naphthylphthalamic acid receptor

    Article • Phytochemistry, January 1987, Elsevier

    Professor Dave A Winkler

  299. Conformational energy calculations and electrostatic potentials of dihydrofolate reductase ligands: relevance to mode of binding and species specificity

    Article • Journal of Medicinal Chemistry, May 1986, American Chemical Society (ACS)

    Professor Dave A Winkler

  300. Molecular conformational studies of cellulose nitrate

    Article • Polymer, May 1986, Elsevier

    Professor Dave A Winkler

  301. CNDO/2 Calculations for Organohalides

    Article • Australian Journal of Chemistry, January 1986, CSIRO Publishing

    Professor Dave A Winkler

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

    Article • Australian Journal of Chemistry, January 1985, CSIRO Publishing

    Professor Dave A Winkler

  303. Structure-activity relations of convulsant and anticonvulsant barbiturates: a computer-graphic-based pattern-recognition analysis

    Article • Journal of Medicinal Chemistry, September 1983, American Chemical Society (ACS)

    Professor Dave A Winkler

  304. Origins of molecular structure. I. Three-body calculations on the ground states of systems from e2+e-to H2+using a hyperspherical basis

    Article • Journal of Physics B Atomic and Molecular Physics, July 1983, Institute of Physics Publishing

    Professor Dave A Winkler

  305. Conformational analysis of picrotoxinin by N.M.R., X-ray crystallography, and molecular orbital and classical potential-energy calculations

    Article • Australian Journal of Chemistry, January 1983, CSIRO Publishing

    Professor Dave A Winkler

  306. DO BARBITURATE RECEPTORS EXIST?

    Article • Anesthesiology, September 1982, Wolters Kluwer Health

    Professor Dave A Winkler

  307. Conformational analysis of the ergot alkaloids ergotamine and ergotaminine

    Article • Journal of Medicinal Chemistry, August 1982, American Chemical Society (ACS)

    Professor Dave A Winkler

  308. Hyperfine interactions in methanimine

    Article • Australian Journal of Chemistry, January 1982, CSIRO Publishing

    Professor Dave A Winkler

  309. The microwave spectrum of HCN dimer

    Article • Journal of Molecular Spectroscopy, October 1981, Elsevier

    Professor Dave A Winkler

  310. Hyperfine interactions in the microwave spectrum of 2-propen-1-Imine (vinylimine)

    Article • Chemical Physics, August 1981, Elsevier

    Professor Dave A Winkler

  311. The microwave spectrum of (Z)-Ethanimine

    Article • Australian Journal of Chemistry, January 1980, CSIRO Publishing

    Professor Dave A Winkler

  312. Detection of the 23-22 emission line of sulphur monoxide and its relevance to magnetic fields in Orion

    Article • Monthly Notices of the Royal Astronomical Society, January 1980, Oxford University Press (OUP)

    Professor Dave A Winkler

  313. Detection of J = 2 -> 1 emission of acetonitrile (CH3CN) in Sgr B2

    Article • Monthly Notices of the Royal Astronomical Society, September 1977, Oxford University Press (OUP)

    Professor Dave A Winkler

  314. Nuclear quadrupole coupling in the microwave spectrum of 1,2,3-triazole

    Article • Journal of Molecular Spectroscopy, May 1977, Elsevier

    Professor Dave A Winkler

  315. Quadrupole hyperfine structure of the microwave spectrum of 1,2,4-triazole and N-deuterotriazole

    Article • Journal of Molecular Spectroscopy, August 1975, Elsevier

    Professor Dave A Winkler

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

    Article • Springer Science + Business Media

    Professor Dave A Winkler

  317. Controlling clipping probability in DMT transmission

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dave A Winkler