List of works - David Winkler

A Bright Future for Evolutionary Methods in Drug Design.

scientific article published on 9 June 2015

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

scientific article published in February 2009

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

publication published on 02 July 2021

A general model for binary cell fate decision gene circuits with degeneracy: indeterminacy and switch behavior in the absence of cooperativity

scientific article

A renaissance of neural networks in drug discovery.

scientific article published on 13 June 2016

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

scientific article published on 08 March 2016

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

scientific article published in 2015

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

scientific article published on 25 October 2016

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

scientific article published on 11 May 2016

Applying quantitative structure-activity relationship approaches to nanotoxicology: current status and future potential.

scientific article published on 16 November 2012

Aqueous solubility prediction: do crystal lattice interactions help?

scientific article published on 13 June 2013

Bayesian regularization of neural networks

scientific article published on January 2008

Beware of R(2): Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

scientific article published on 9 July 2015

Binding inhibitors of the bacterial sliding clamp by design

scientific article published on 14 July 2011

Biomedical nanomaterials: applications, toxicological concerns, and regulatory needs

scientific article published on 18 December 2020

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

scientific article published on 16 June 2010

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

scientific article published on 02 December 2019

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

scientific article published on 11 May 2017

Computational Approaches

scientific article published in 2017

Computational Approaches

scientific article published in 2012

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

scientific article published on 22 February 2013

Computational Modeling and Simulation of CO2 Capture by Aqueous Amines

scientific article published on 18 May 2017

Conformational analysis of the ergot alkaloids ergotamine and ergotaminine

scientific article published in August 1982

Contrasting Effects of Nanoparticle Binding on Protein Denaturation

article published in 2014

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

scientific article published on 12 December 2017

Correction: QSAR without borders

scientific article published on 22 May 2020

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

scientific article published on 01 July 2018

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

scientific article published on 2 February 2008

De novo Drug Design - Ye olde Scoring Problem Revisited

scientific article published in January 2017

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

scientific article published on 13 August 2018

Discovery and Optimization of Materials Using Evolutionary Approaches.

scientific article published on 12 May 2016

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

scientific article published on 17 November 2006

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

scientific article published on June 2015

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

scientific article from 2022

Foreword

scientific article published in July 2004

Getting to the source: selective drug targeting of cancer stem cells

scientific article published on 23 April 2014

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

scientific article published in January 2016

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

scientific article published in August 1981

Illuminating Flash Point: Comprehensive Prediction Models.

scientific article published on 4 November 2014

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

scientific article published on 23 October 2014

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

scientific article published on 28 April 2020

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

scientific article published in October 2001

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

scientific article published in October 2005

Ligand Entropy Is Hard but Should Not Be Ignored

scientific article published on 14 October 2020

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

scientific article published on 05 November 2019

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

scientific article published on 8 March 2017

Materials for stem cell factories of the future.

scientific article published on June 2014

Mesenchymal stromal cell turnover in the normal adult lung revisited

scientific article published on 6 September 2013

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

scientific article published on 29 January 2016

Modeling the molecular basis for α4β1 integrin antagonism.

scientific article published on 16 August 2011

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

scientific article published on 6 October 2009

Modelling and predicting the biological effects of nanomaterials.

scientific article published on 13 March 2014

Modelling blood-brain barrier partitioning using Bayesian neural nets

scientific article published in July 2004

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

scientific article

Modelling inhalational anaesthetics using bayesian feature selection and QSAR modelling methods.

scientific article published in August 2010

Modelling topoisomerase I inhibition by minor groove binders ⬇️

scientific article published on January 7, 2011

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

scientific article published on 6 September 2016

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

scientific article published in March 1988

Morpheus: a conformation-activity relationships and receptor modeling package

scientific article published in September 1989

Neural networks as robust tools in drug lead discovery and development

scientific article published in June 2004

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

scientific article published in December 2004

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

scientific article published on 7 February 2006

Parasiticidal 2-alkoxy- and 2-aryloxyiminoalkyl trifluoromethanesulfonanilides

scientific article published on 30 October 2007

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

scientific article published on 26 October 2016

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

scientific article published on 28 March 2013

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

scientific article published on 5 June 2013

Predicting the Performance of Organic Corrosion Inhibitors

scientific article published on 8 December 2017

Predicting the complex phase behavior of self-assembling drug delivery nanoparticles.

scientific article published on 20 March 2013

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

scientific article published in December 2017

Predictive Bayesian neural network models of MHC class II peptide binding

scientific article published in June 2005

Predictive Human Intestinal Absorption QSAR Models Using Bayesian Regularized Neural Networks

scientific article published in 2005

Predictive mesoscale network model of cell fate decisions during C. elegans embryogenesis

scientific article

Principal signalling complexes in haematopoiesis: structural aspects and mimetic discovery.

scientific article published on August 2011

Probing enzyme-nanoparticle interactions using combinatorial gold nanoparticle libraries

scientific article published on 28 November 2014

QSAR without borders

scientific article published on 01 May 2020

Quantitative structure-property relationship modeling of diverse materials properties.

scientific article published on 17 January 2012

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

scientific article published in October 2004

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

scientific article published on 23 December 2015

Relevance Vector Machines: Sparse Classification Methods for QSAR.

scientific article published on 9 July 2015

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

scientific article published on 20 October 2015

Robust QSAR models using Bayesian regularized neural networks.

scientific article published in August 1999

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

scientific article published on 16 December 2009

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

scientific article published on 26 January 2012

Role of Artificial Intelligence and Machine Learning in Nanosafety

scientific article published on 15 June 2020

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

scientific article

Single-Cell Tracking on Polymer Microarrays Reveals the Impact of Surface Chemistry on <i>Pseudomonas aeruginosa</i> Twitching Speed and Biofilm Development

scientific article published on 06 November 2020

Sparse QSAR modelling methods for therapeutic and regenerative medicine

scientific article published on 14 February 2018

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

scientific article published on 6 January 2015

Sparse feature selection methods identify unexpected global cellular response to strontium-containing materials

scientific article published on 23 March 2015

Stem cell decision making and critical-like exploratory networks.

scientific article published on 17 March 2009

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

scientific article published in 2012

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

scientific article published in September 1983

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

scientific article

Synthesis, binding and bioactivity of gamma-methylene gamma-lactam ecdysone receptor ligands: advantages of QSAR models for flexible receptors

scientific article published on 15 June 2010

The X-ray structure of a hemipteran ecdysone receptor ligand-binding domain: comparison with a lepidopteran ecdysone receptor ligand-binding domain and implications for insecticide design

scientific article published on 4 April 2005

The broader applications of neural and genetic modelling methods ⬇️

scientific article published on 01 December 2001

The diverse biological properties of the chemically inert noble gases

scientific article published on 16 February 2016

The microwave spectrum of HCN dimer

scientific article published in October 1981

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

scientific article

Thermostability and reversibility of silver nanoparticle–protein binding

scientific article published on 02 December 2014

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

scientific article published on 08 April 2008

Toward novel universal descriptors: charge fingerprints

scientific article

Tripeptide motifs in biology: targets for peptidomimetic design.

scientific article published on 28 January 2011

Understanding the Roles of the "Two QSARs".

scientific article

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

scientific article published in 2012

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

scientific article published in November 2000

Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts

scientific article published on 30 August 2021

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

scientific article

Zinc is not required for activity of TPO agonists acting at the c-Mpl receptor transmembrane domain.

scientific article published in August 2010

“I2-Doping” of 1,4-polydienes

scientific article published in March 1995

List of works by David Winkler

A Bright Future for Evolutionary Methods in Drug Design.

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

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

A general model for binary cell fate decision gene circuits with degeneracy: indeterminacy and switch behavior in the absence of cooperativity

A renaissance of neural networks in drug discovery.

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

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

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

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

Applying quantitative structure-activity relationship approaches to nanotoxicology: current status and future potential.

Aqueous solubility prediction: do crystal lattice interactions help?

Bayesian regularization of neural networks

Beware of R(2): Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

Binding inhibitors of the bacterial sliding clamp by design

Biomedical nanomaterials: applications, toxicological concerns, and regulatory needs

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

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

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

Computational Approaches

Computational Approaches

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

Computational Modeling and Simulation of CO2 Capture by Aqueous Amines

Conformational analysis of the ergot alkaloids ergotamine and ergotaminine

Contrasting Effects of Nanoparticle Binding on Protein Denaturation

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

Correction: QSAR without borders

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

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

De novo Drug Design - Ye olde Scoring Problem Revisited

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

Discovery and Optimization of Materials Using Evolutionary Approaches.

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

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

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

Foreword

Getting to the source: selective drug targeting of cancer stem cells

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

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

Illuminating Flash Point: Comprehensive Prediction Models.

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

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

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

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

Ligand Entropy Is Hard but Should Not Be Ignored

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

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

Materials for stem cell factories of the future.

Mesenchymal stromal cell turnover in the normal adult lung revisited

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

Modeling the molecular basis for α4β1 integrin antagonism.

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

Modelling and predicting the biological effects of nanomaterials.

Modelling blood-brain barrier partitioning using Bayesian neural nets

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

Modelling inhalational anaesthetics using bayesian feature selection and QSAR modelling methods.

Modelling topoisomerase I inhibition by minor groove binders ⬇️

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

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

Morpheus: a conformation-activity relationships and receptor modeling package

Neural networks as robust tools in drug lead discovery and development

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

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

Parasiticidal 2-alkoxy- and 2-aryloxyiminoalkyl trifluoromethanesulfonanilides

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

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

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

Predicting the Performance of Organic Corrosion Inhibitors

Predicting the complex phase behavior of self-assembling drug delivery nanoparticles.

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

Predictive Bayesian neural network models of MHC class II peptide binding

Predictive Human Intestinal Absorption QSAR Models Using Bayesian Regularized Neural Networks

Predictive mesoscale network model of cell fate decisions during C. elegans embryogenesis

Principal signalling complexes in haematopoiesis: structural aspects and mimetic discovery.

Probing enzyme-nanoparticle interactions using combinatorial gold nanoparticle libraries

QSAR without borders

Quantitative structure-property relationship modeling of diverse materials properties.

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

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

Relevance Vector Machines: Sparse Classification Methods for QSAR.