Dr Antony John Williams

All Stories

1. 
   A harmonized chemical monitoring database for support of exposure assessments

   Article • Scientific Data, June 2022, Springer Science + Business Media

   Dr Antony John Williams

2. 
   Uncertainty estimation strategies for quantitative non-targeted analysis

   Article • Analytical and Bioanalytical Chemistry, June 2022, Springer Science + Business Media

   Dr Antony John Williams

3. 
   Development of a Flame Retardant and an Organohalogen Flame Retardant Chemical Inventory

   Article • Scientific Data, June 2022, Springer Science + Business Media

   Dr Antony John Williams

4. 
   Integrative Exposomic, Transcriptomic, Epigenomic Analyses of Human Placental Samples Links Understudied Chemicals to Preeclampsia

   Article • Environment International, June 2022, Elsevier

   Dr Antony John Williams

5. 
   Systematic Evidence Map for Over One Hundred and Fifty Per- and Polyfluoroalkyl Substances (PFAS)

   Article • Environmental Health Perspectives, May 2022, Environmental Health Perspectives

   Dr Antony John Williams

6. 
   Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports

   Article • Scientific Data, April 2022, Springer Science + Business Media

   Dr Antony John Williams

7. 
   Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research

   Article • Frontiers in Environmental Science, April 2022, Frontiers

   Dr Antony John Williams

8. 
   Identification of Branched and Linear Forms of PFOA and Potential Precursors: A User-Friendly SMILES Structure-based Approach

   Article • Frontiers in Environmental Science, March 2022, Frontiers

   Dr Antony John Williams

9. 
   Predicting molecular initiating events using chemical target annotations and gene expression

   Article • BioData Mining, March 2022, Springer Science + Business Media

   Dr Antony John Williams

10. 
    Assessing the External Exposome Using Wearable Passive Samplers and High-Resolution Mass Spectrometry among South African Children Participating in the VHEMBE Study

    Article • Environmental Science & Technology, January 2022, American Chemical Society (ACS)

    Dr Antony John Williams

11. 
    In Silico Methods for Environmental Risk Assessment: Principles, Tiered Approaches, Applications, and Future Perspectives

    Article • January 2022, Springer Science + Business Media

    Dr Antony John Williams

12. 
    An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group

    Article • Analytical Chemistry, November 2021, American Chemical Society (ACS)

    Dr Antony John Williams

13. 
    ELIXIR and Toxicology: a community in development

    Article • F1000Research, November 2021, Faculty of 1000, Ltd.

    Dr Antony John Williams, Dr Egon Willighagen, Dr John M Hancock

14. 
    ACD/Structure Elucidator: 20 Years in the History of Development

    Article • Molecules, November 2021, MDPI AG

    Dr Antony John Williams

15. 
    Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis

    Article • Analytical and Bioanalytical Chemistry, October 2021, Springer Science + Business Media

    Dr Antony John Williams

16. 
    Sourcing data on chemical properties and hazard data from the US-EPA CompTox Chemicals Dashboard: A practical guide for human risk assessment

    Article • Environment International, September 2021, Elsevier

    Dr Antony John Williams

17. 
    Assessing the external exposome of South African children using wearable passive samplers and high-resolution mass spectrometry

    Article • August 2021, Research Square

    Dr Antony John Williams

18. 
    Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening

    Article • Analytical Chemistry, August 2021, American Chemical Society (ACS)

    Dr Antony John Williams

19. 
    Chemical Characterization of Recycled Consumer Products Using Suspect Screening Analysis

    Article • Environmental Science & Technology, August 2021, American Chemical Society (ACS)

    Dr Antony John Williams

20. 
    FluoroMatch 2.0—making automated and comprehensive non-targeted PFAS annotation a reality

    Article • Analytical and Bioanalytical Chemistry, May 2021, Springer Science + Business Media

    Dr Antony John Williams

21. 
    Bioactivity Profiling of Per- and Polyfluoroalkyl Substances (PFAS) Identifies Potential Toxicity Pathways Related to Molecular Structure

    Article • Toxicology, April 2021, Elsevier

    Dr Antony John Williams

22. 
    Using the US EPA CompTox Chemicals Dashboard to interpret targeted and non-targeted GC–MS analyses from human breath and other biological media

    Article • Journal of Breath Research, March 2021, Institute of Physics Publishing

    Dr Antony John Williams

23. 
    Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard

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

    Dr Antony John Williams

24. 
    The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology

    Article • Chemical Research in Toxicology, November 2020, American Chemical Society (ACS)

    Dr Antony John Williams

25. 
    Revisiting Five Years of CASMI Contests with EPA Identification Tools

    Article • Metabolites, June 2020, MDPI AG

    Dr Antony John Williams

26. 
    Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19

    Article • Pharmaceutical Research, May 2020, Springer Science + Business Media

    Dr Antony John Williams

27. 
    CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

    Article • Environmental Health Perspectives, February 2020, Environmental Health Perspectives

    Dr Antony John Williams, Assoc. Prof. Alfonso T. Garcia-Sosa

28. 
    In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples

    Article • Analytical and Bioanalytical Chemistry, January 2020, Springer Science + Business Media

    Dr Antony John Williams

29. 
    EPA’s DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research

    Article • Computational Toxicology, November 2019, Elsevier

    Dr Antony John Williams

30. 
    Open-source QSAR models for pKa prediction using multiple machine learning approaches

    Article • Journal of Cheminformatics, September 2019, Springer Science + Business Media

    Dr Antony John Williams

31. 
    Centralized resource for chemicals from the human volatilome in an interactive open-sourced database

    Article • Journal of Breath Research, August 2019, Institute of Physics Publishing

    Dr Antony John Williams

32. 
    Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns

    Article • Scientific Data, August 2019, Springer Science + Business Media

    Dr Antony John Williams

33. 
    Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag

    Article • Analytical and Bioanalytical Chemistry, June 2019, Springer Science + Business Media

    Dr Antony John Williams

34. 
    The next generation blueprint of computational toxicology at the U.S. Environmental Protection Agency

    Article • Toxicological Sciences, March 2019, Oxford University Press (OUP)

    Dr Antony John Williams, Dr John Fredrick Wambaugh, Dr Russell S Thomas

35. 
    Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance

    Article • Analytical and Bioanalytical Chemistry, January 2019, Springer Science + Business Media

    Andrew D McEachran, Dr Antony John Williams

36. 
    Construction of a per- and polyfluoroalkyl substances (PFAS) screening library

    Article • Environmental Health Perspectives, January 2019, Environmental Health Perspectives

    Dr Antony John Williams, Ronald N. Hines

37. 
    Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges

    Article • Environmental Science Processes & Impacts, January 2019, Royal Society of Chemistry

    Dr Antony John Williams

38. 
    Generalized Read-Across (GenRA): A workflow implemented into the EPA CompTox Chemicals Dashboard

    Article • ALTEX, January 2019, ALTEX Edition

    Dr Antony John Williams

39. 
    EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings

    Article • Analytical and Bioanalytical Chemistry, December 2018, Springer Science + Business Media

    Dr Antony John Williams

40. 
    An ecotoxicological view on neurotoxicity assessment

    Article • Environmental Sciences Europe, December 2018, Springer Science + Business Media

    Dr Antony John Williams

41. 
    Evidence for Cross Species Extrapolation of Mammalian-Based High-Throughput Screening Assay Results

    Article • Environmental Science & Technology, October 2018, American Chemical Society (ACS)

    Dr Antony John Williams

42. 
    A Qualitative Modeling Approach for Whole Genome Prediction Using High-Throughput Toxicogenomics Data and Pathway-Based Validation

    Article • Frontiers in Pharmacology, October 2018, Frontiers

    Dr Antony John Williams

43. 
    Free access platforms for integrating environmental chemical exposure and hazard information

    Article • Toxicology Letters, October 2018, Elsevier

    Dr Antony John Williams

44. 
    Rapid experimental measurements of physicochemical properties to inform models and testing

    Article • The Science of The Total Environment, September 2018, Elsevier

    Dr Antony John Williams, Dr kamel mansouri, Dr John Fredrick Wambaugh

45. 
    “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

    Article • Journal of Cheminformatics, August 2018, Springer Science + Business Media

    Andrew D McEachran, Dr Antony John Williams

46. 
    The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products

    Article • Scientific Data, July 2018, Springer Science + Business Media

    Dr Antony John Williams

47. 
    Advances on a Decision Analytic Approach to Exposure‐Based Chemical Prioritization

    Article • Risk Analysis, May 2018, Wiley

    Dr Antony John Williams

48. 
    NMReDATA, a standard to report the NMR assignment and parameters of organic compounds

    Article • Magnetic Resonance in Chemistry, April 2018, Wiley

    Dr Antony John Williams

49. 
    Evaluating opportunities for advancing the use of alternative methods in risk assessment through the development of fit-for-purpose in vitro assays

    Article • Toxicology in Vitro, April 2018, Elsevier

    Dr kamel mansouri, Dr Antony John Williams

50. 
    OPERA models for predicting physicochemical properties and environmental fate endpoints

    Article • Journal of Cheminformatics, March 2018, Springer Science + Business Media

    Dr kamel mansouri, Dr Antony John Williams

51. 
    Suspect screening and non-targeted analysis of drinking water using point-of-use filters

    Article • Environmental Pollution, March 2018, Elsevier

    Dr Antony John Williams, Andrew D McEachran, Dr Seth R Newton, Dr kamel mansouri

52. 
    A review using PubMed of drug repurposing

    Article • Drug Discovery Today, March 2018, Elsevier

    Dr Antony John Williams, Dr Sean Ekins

53. 
    Suspect Screening Analysis of Chemicals in Consumer Products

    Article • Environmental Science & Technology, February 2018, American Chemical Society (ACS)

    Andrew D McEachran, Dr John Fredrick Wambaugh, Dr Antony John Williams

54. 
    High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling

    Article • The Science of The Total Environment, February 2018, Elsevier

    Dr John Fredrick Wambaugh, Dr kamel mansouri, Dr Antony John Williams

55. 
    Computational Tools for ADMET Profiling

    Article • January 2018, Wiley

    Dr John Fredrick Wambaugh, Dr Antony John Williams

56. 
    Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis

    Article • ACS Sustainable Chemistry & Engineering, January 2018, American Chemical Society (ACS)

    Dr Antony John Williams

57. 
    A Comparison of Three Liquid Chromatography (LC) Retention Time Prediction Models

    Article • Talanta, January 2018, Elsevier

    Andrew D McEachran, Dr Antony John Williams

58. 
    Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA

    Article • Journal of Exposure Analysis and Environmental Epidemiology, December 2017, Nature

    Andrew D McEachran, Dr John Fredrick Wambaugh, Dr Antony John Williams

59. 
    The PubMed Abstract Sifter - An Integrated Microsoft Excel-PubMed Desktop Application

    Article • F1000Research, December 2017, Faculty of 1000, Ltd.

    Dr Antony John Williams, Thomas Knudsen

60. 
    The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

    Article • Journal of Cheminformatics, November 2017, Springer Science + Business Media

    Dr Antony John Williams, Andrew D McEachran, Dr John Fredrick Wambaugh, Dr kamel mansouri, Dr Grace Patlewicz

61. 
    Predicting in vivo effect levels for repeat-dose systemic toxicity using chemical, biological, kinetic and study covariates

    Article • Archives of Toxicology, October 2017, Springer Science + Business Media

    Dr kamel mansouri, Dr Antony John Williams

62. 
    Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals

    Article • Journal of Chemical Information and Computer Sciences, October 2017, American Chemical Society (ACS)

    Dr kamel mansouri, Dr Antony John Williams

63. 
    Exposome-Scale Investigations Guided by Global Metabolomics, Pathway Analysis, and Cognitive Computing

    Article • Analytical Chemistry, September 2017, American Chemical Society (ACS)

    Dr Antony John Williams

64. 
    Online networking, data sharing and research activity distribution tools for scientists

    Article • F1000Research, August 2017, Faculty of 1000, Ltd.

    Dr Antony John Williams, Dr Sean Ekins, Lou Peck

65. 
    Predicting organ toxicity using in vitro bioactivity data and chemical structure

    Article • Chemical Research in Toxicology, August 2017, American Chemical Society (ACS)

    Dr Antony John Williams

66. 
    Exposing the Exposome with Global Metabolomics and Cognitive Computing

    Article • June 2017, Cold Spring Harbor Laboratory Press

    Dr Antony John Williams

67. 
    The Future of Chemical Information Is Now

    Article • Chemistry International, May 2017, De Gruyter

    Dr Antony John Williams

68. 
    Open data sharing can contribute to the identification of chemicals in the environment

    Article • Environmental Science & Technology, May 2017, American Chemical Society (ACS)

    Dr Antony John Williams

69. 
    Lab information Management Systems for Analytical Laboratories

    Article • January 2017, Elsevier

    Dr Antony John Williams

70. 
    Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis

    Article • Chemical Science, January 2017, Royal Society of Chemistry

    Dr Antony John Williams

71. 
    Machine Learning Approaches to Predict PhysChem Properties of Environmental Chemicals

    Article • Journal of Chemical Information and Computer Sciences, December 2016, American Chemical Society (ACS)

    Dr Antony John Williams, Dr Nicole Kleinstreuer, Dr kamel mansouri

72. 
    Using the EPA CompTox Chemistry Dashboard to Assist in Identifying Chemicals in the Environment

    Article • Analytical and Bioanalytical Chemistry, December 2016, Springer Science + Business Media

    Dr Antony John Williams, Andrew D McEachran

73. 
    Open Data, Open Database and Open Source Code for 3D Printable Chemical Crystal Structures

    Article • Journal of Cheminformatics, November 2016, Springer Science + Business Media

    Dr Antony John Williams, Prof. Jason E Bara

74. 
    Does automated curation and data standardization contribute to improved QSAR Models?

    Article • SAR and QSAR in Environmental Research, November 2016, Taylor & Francis

    Dr Antony John Williams

75. 
    Prediction of Estrogenic Bioactivity of Environmental Chemical Metabolites

    Article • Chemical Research in Toxicology, September 2016, American Chemical Society (ACS)

    Dr Kamel Mansouri, Dr kamel mansouri, Dr Antony John Williams

76. 
    Green chemistry mobile apps

    Article • September 2016, Wiley

    Dr Antony John Williams, Dr Sean Ekins

77. 
    What is the relationship between academia and industry in terms of how professors should operate?

    Article • Chem, August 2016, Elsevier

    Dr Antony John Williams

78. 
    ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology

    Article • Chemical Research in Toxicology, July 2016, American Chemical Society (ACS)

    Dr Antony John Williams, Dr John Fredrick Wambaugh, Dr kamel mansouri, Jayaram Kancherla

79. 
    Some introductory guidance regarding big data and its introduction into chemical education

    Article • Journal of Chemical Education, March 2016, American Chemical Society (ACS)

    Dr Antony John Williams

80. 
    Using mass spectrometry and reference databases to identify chemicals in house dust

    Article • Environment International, March 2016, Elsevier

    Dr Antony John Williams, Dr John Fredrick Wambaugh

81. 
    CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

    Article • Environmental Health Perspectives, February 2016, Environmental Health Perspectives

    Dr kamel mansouri, Professor Roberto Todeschini, Jayaram Kancherla, Dr Antony John Williams

82. 
    Can Open Drug Discovery efforts contribute to a cure for the Zika Virus?

    Article • F1000Research, February 2016, Faculty of 1000, Ltd.

    Dr Antony John Williams, Dr Sean Ekins, Dr Carolina Horta Andrade, Megan Coffee

83. 
    How Kudos can help you increase readership and broaden the context of your work

    Article • INFORM International News on Fats Oils and Related Materials, February 2016, American Oil Chemists Society

    Charlie Rapple (Kudos), Dr Antony John Williams

84. 
    Extracting and Modeling a Large Melting Point Dataset (300k) from a Patent Collection

    Article • Journal of Cheminformatics, January 2016, Springer Science + Business Media

    Dr Antony John Williams

85. 
    In Silico Study of In Vitro GPCR Assays by QSAR Modeling

    Article • January 2016, Springer Science + Business Media

    Dr Kamel Mansouri, Dr kamel mansouri, Dr Antony John Williams

86. 
    High Throughput Screening Methods

    Article • January 2016, Royal Society of Chemistry

    Dr Antony John Williams

87. 
    Small molecule bioactivity databases

    Article • January 2016, Royal Society of Chemistry

    Dr Sean Ekins, Dr Antony John Williams

88. 
    Chapter 3. Nuclear Magnetic Resonance Experiments Applicable to the Elucidation and Characterization of Nitrogenous Natural Products: 1H–15N Heteronuclear Shift Correlation Methods

    Article • January 2016, Royal Society of Chemistry

    Dr Antony John Williams

89. 
    Ambiguity of non-systematic chemical identifiers within and between small-molecule databases

    Article • Journal of Cheminformatics, November 2015, Springer Science + Business Media

    Dr Antony John Williams

90. 
    Spiroketals and teddy bears - you can turn both of them inside out

    Article • ChemistryOpen, September 2015, Wiley

    Dr Antony John Williams, Gary Martin

91. 
    Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation

    Article • ChemistryOpen, September 2015, Wiley

    Gary Martin, Dr Antony John Williams

92. 
    Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data

    Article • Future Medicinal Chemistry, September 2015, Future Science

    Dr Kamel Mansouri, Dr kamel mansouri, Dr Antony John Williams

93. 
    Integrated Model of Chemical Perturbations of a Biological Pathway Using 18In VitroHigh-Throughput Screening Assays for the Estrogen Receptor

    Article • Toxicological Sciences, August 2015, Oxford University Press (OUP)

    Dr Keith Houck, Dr Kevin M Crofton, Dr kamel mansouri, Dr Antony John Williams

94. 
    From chemistry to biology database curation

    Article • Drug Discovery Today Technologies, July 2015, Elsevier

    Dr Antony John Williams

95. 
    The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets

    Article • Journal of Cheminformatics, June 2015, Springer Science + Business Media

    Dr Antony John Williams

96. 
    Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation

    Article • ChemistryOpen, June 2015, Wiley

    Professor Mark W Peczuh, Gary Martin, Dr Antony John Williams

97. 
    Predicting Hepatotoxicity Using ToxCastin VitroBioactivity and Chemical Structure

    Article • Chemical Research in Toxicology, April 2015, American Chemical Society (ACS)

    Dr kamel mansouri, Dr Richard S Judson, Dr Russell S Thomas, Dr Kamel Mansouri, Dr Antony John Williams

98. 
    Adding Chemistry Functionality to a Generic Open Source Electronic Lab Notebook (Labtrove)

    Article • Journal of Chemical Information and Computer Sciences, March 2015, American Chemical Society (ACS)

    Dr Antony John Williams, Dr Simon J Coles, Jeremy Frey

99. 
    Publishing chemistry data in a way that allows computers to actually use it

    Article • Journal of Cheminformatics, March 2015, Springer Science + Business Media

    Dr Antony John Williams, Alex Michael Clark, Dr Sean Ekins

100. 
     New Tools and Challenges for Chemical Education: Mobile Learning, Augmented Reality, and Distributed Cognition in the Dawn of the Social and Semantic Web

     Article • January 2015, Wiley

     Dr Antony John Williams

101. 
     Computer–Based Structure Elucidation from Spectral Data

     Article • January 2015, Springer Science + Business Media

     Dr Antony John Williams

102. 
     Strategies of Structure Elucidation

     Article • January 2015, Springer Science + Business Media

     Dr Antony John Williams

103. 
     Fundamentals of Structure Elucidator System

     Article • January 2015, Springer Science + Business Media

     Dr Antony John Williams

104. 
     Structure Elucidation Using Strict Structure Generation

     Article • January 2015, Springer Science + Business Media

     Dr Antony John Williams

105. 
     Problems Solved Using Fuzzy Structure Generation

     Article • January 2015, Springer Science + Business Media

     Dr Antony John Williams

106. 
     Simple Examples of Structure Elucidation

     Article • January 2015, Springer Science + Business Media

     Dr Antony John Williams

107. 
     Dereplication of natural products using minimal NMR data inputs

     Article • Organic & Biomolecular Chemistry, January 2015, Royal Society of Chemistry

     A Moser, Dr Antony John Williams

108. 
     Article • January 2015

     Dr Antony John Williams

109. 
     Chapter 8. 1H-NMR Spectroscopy: The Method of Choice for the Dereplication of Natural Product Extracts

     Article • January 2015, Royal Society of Chemistry

     Dr Antony John Williams

110. 
     Applications of 1H–15N Long-Range Heteronuclear Shift Correlation and 15N NMR in Alkaloid Chemistry

     Article • January 2015, Elsevier

     Gary Martin, Dr Antony John Williams

111. 
     Chapter 1. New Directions in Natural Products NMR: What Can We Learn by Examining How the Discipline Has Evolved?

     Article • January 2015, Royal Society of Chemistry

     Gary Martin, Dr Antony John Williams

112. 
     Chapter 11. Future Approaches for Data Processing

     Article • January 2015, Royal Society of Chemistry

     Dr Antony John Williams

113. 
     Chapter 9. Application of Computer-assisted Structure Elucidation (CASE) Methods and NMR Prediction to Natural Products

     Article • January 2015, Royal Society of Chemistry

     Dr Antony John Williams

114. 
     Rules for licensing data and computational models

     Article • December 2014, Ubiquity Press, Ltd.

     Dr Sean Ekins, Dr Antony John Williams

115. 
     Associated challenges with the divergent expansions of public and commercial sources of molecules

     Article • Journal of Medicinal Chemistry, December 2014, American Chemical Society (ACS)

     Dr Antony John Williams, Dr Sean Ekins, Dr Christopher Southan, Dr Nadia Litterman, Dr Christopher A Lipinski

116. 
     Single Molecule Microscopy and Properties of Olympicene: Olympic Rings at the molecular level

     Article • Chemistry - A European Journal, December 2014, Wiley

     Dr Antony John Williams, Professor Peter Scott

117. 
     The replacement architecture for RSC's ChemSpider - the RSC Data Repository

     Article • Journal of Computer-Aided Molecular Design, August 2014, Springer Science + Business Media

     Dr Antony John Williams

118. 
     Truth in structue – Quicker ways to natural product structures that don't require correction

     Article • Planta Medica, July 2014, Thieme Publishing Group

     Dr Antony John Williams

119. 
     Can drug discovery become more effective using open data and prediction tools?

     Article • Journal of Computer-Aided Molecular Design, June 2014, Springer Science + Business Media

     Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark, Dr Nadia Litterman

120. 
     Predicting the efficiency of chemical compounds against the Tuberculosis bacterium

     Article • Journal of Chemical Information and Modeling, April 2014, American Chemical Society (ACS)

     Dr Antony John Williams, Dr Sean Ekins, Joel Freundlich, Alex Michael Clark

121. 
     Using Open Science Approaches to Find a Cure for Tuberculosis

     Article • Tuberculosis, March 2014, Elsevier

     Dr Antony John Williams, Dr Sean Ekins

122. 
     Solution for expression when biological objects are the same

     Article • January 2014, Springer Science + Business Media

     Dr Antony John Williams, Dr Egon Willighagen

123. 
     The Semantic Web – ISWC 2014

     Article • January 2014, Springer Science + Business Media

     Dr Antony John Williams, Dr Ziqi Zhang

124. 
     Applying linked data approaches to pharmacology: Architectural decisions and implementation

     Article • Semantic Web, January 2014, IOS Press

     Dr Antony John Williams

125. 
     The Scientific Requirements for Integrating chemistry and biology data on the Open PHACTS platform

     Article • December 2013, Taylor & Francis

     Dr Antony John Williams, Dr Niklas U Blomberg

126. 
     Computational Chemogenomics

     Article • December 2013, Taylor & Francis

     Dr Antony John Williams

127. 
     Facilitating scientific discovery through crowdsourcing and distributed participation

     Article • EMBnet journal, October 2013, EMBnet Stichting

     Dr Antony John Williams

128. 
     Scientific competency questions as the basis for semantically enriched open pharmacological space

     Article • Drug Discovery Today, September 2013, Elsevier

     Dr Antony John Williams, Dr Niklas U Blomberg

129. 
     Using molecular features to generate predictive models for Nuclear Receptors

     Article • Journal of Computational Medicine, June 2013, Hindawi Publishing Corporation

     Dr Antony John Williams, Dr Sean Ekins

130. 
     Providing the ChEMBL database in a semantic web form as linked open data

     Article • Journal of Cheminformatics, May 2013, Springer Science + Business Media

     Dr Antony John Williams, Valery Tkachenko, Dr Egon Willighagen

131. 
     Dispensing processes profoundly influence estimates of biological activity of compounds

     Article • PLoS ONE, May 2013, PLOS

     Dr Antony John Williams, Dr Sean Ekins, Dr Joe Olechno

132. 
     Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals

     Article • Journal of Chemical Information and Computer Sciences, April 2013, American Chemical Society (ACS)

     Professor Roberto Todeschini, Dr kamel mansouri, Dr Kamel Mansouri, Dr Antony John Williams

133. 
     Sharing precompetitive data and models may accelerate drug discovery

     Article • Drug Discovery Today, March 2013, Elsevier

     Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

134. 
     How Computer-Assisted Structure Elucidation was used to correct a structure in the literature

     Article • Journal of Natural Products, January 2013, American Chemical Society (ACS)

     Dr Antony John Williams, Kirill Blinov, Prof. Dr. Mikhail Elyashberg

135. 
     Using Mobile Technologies for Cheminformatics Applications

     Article • Chem-Bio Informatics Journal, January 2013, Chem-Bio Informatics Society

     Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

136. 
     Challenges associated with obtaining chemical structures of repurposing candidates from an online DB

     Article • Drug Discovery Today, January 2013, Elsevier

     Dr Antony John Williams, Dr Sean Ekins, Dr Christopher Southan

137. 
     Incorporating Commercial and Private Data into a Semantic Web Platform for Drug Discovery

     Article • January 2013, Springer Science + Business Media

     Dr Antony John Williams, Dr Egon Willighagen

138. 
     Teaching NMR Spectroscopy Using ChemSpider and other RSC resources

     Article • January 2013, American Chemical Society (ACS)

     Dr Antony John Williams

139. 
     Review of “Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)” by Mikhail E Elyashberg, Antony Williams and Kirill Blinov

     Article • Journal of Cheminformatics, January 2013, Springer Science + Business Media

     Dr Antony John Williams

140. 
     How Mobile Devices and Apps for Green Chemistry can bring value to scientists

     Article • ACS Sustainable Chemistry & Engineering, December 2012, American Chemical Society (ACS)

     Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

141. 
     InChI: connecting and navigating chemistry

     Article • Journal of Cheminformatics, December 2012, Springer Science + Business Media

     Dr Antony John Williams

142. 
     An outline of what Open PHACTS is

     Article • Drug Discovery Today, November 2012, Elsevier

     Dr Antony John Williams, Dr Egon Willighagen, Dr Niklas U Blomberg, Professor Chris Evelo

143. 
     Applying Atomic Force Microscopy and Computer Assisted Structure Elucidation in Tandem

     Article • Angewandte Chemie International Edition, October 2012, Wiley

     Dr Antony John Williams, Kirill Blinov

144. 
     A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides fromThuiaria breitfussi

     Article • Angewandte Chemie, October 2012, Wiley

     Kirill Blinov, Dr Antony John Williams

145. 
     Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling

     Article • Chemosphere, October 2012, Elsevier

     Professor Roberto Todeschini, Dr kamel mansouri, Dr Kamel Mansouri, Dr Antony John Williams

146. 
     Simple Rules are needed for Licensing Data and Models for Open Drug Discovery

     Article • PLoS Computational Biology, September 2012, PLOS

     Dr Antony John Williams, Dr Sean Ekins

147. 
     A review of chemical name generation software approaches for organic compounds

     Article • Wiley Interdisciplinary Reviews Computational Molecular Science, September 2012, Wiley

     Dr Antony John Williams

148. 
     Delivering an app on a mobile platform to enable collaboration in open drug discovery

     Article • Molecular Informatics, August 2012, Wiley

     Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

149. 
     Analysing bioassay data from the public domain for human P-glycoprotein inhibitors and substrates

     Article • Molecular Informatics, August 2012, Wiley

     Dr Antony John Williams

150. 
     Using mobile apps for the application of cheminformatics - making it intuitive

     Article • Molecular Informatics, July 2012, Wiley

     Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

151. 
     What it will take to ensure that we build high quality public databases of chemical compounds

     Article • Drug Discovery Today, July 2012, Elsevier

     Dr Antony John Williams, Dr Sean Ekins, Valery Tkachenko

152. 
     Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

     Article • Molecules, April 2012, MDPI AG

     Professor Roberto Todeschini, Dr kamel mansouri, Dr Kamel Mansouri, Dr Antony John Williams

153. 
     drug discovery bottlenecks

     Article • Nature Precedings, March 2012, Springer Science + Business Media

     Dr Antony John Williams, Dr Sean Ekins

154. 
     drug discovery bottlenecks

     Article • Nature Precedings, March 2012, Springer Science + Business Media

     Dr Sean Ekins, Dr Antony John Williams

155. 
     Blind trials of computer-assisted structure elucidation software

     Article • Journal of Cheminformatics, February 2012, Springer Science + Business Media

     Dr Antony John Williams, Kirill Blinov, Prof. Dr. Mikhail Elyashberg, A Moser

156. 
     Utilizing open source software to facilitate communication of chemistry at RSC

     Article • January 2012, Elsevier

     Dr Antony John Williams, Dr Colin R Batchelor, Rich Kidd

157. 
     Hosting a Compound Centric Community Resource for Chemistry Data

     Article • January 2012, American Chemical Society (ACS)

     Dr Antony John Williams

158. 
     Databases for computational toxicology

     Article • January 2012, Springer Science + Business Media

     Dr Antony John Williams, Dr Sean Ekins, Dr Egon Willighagen

159. 
     Elucidating "Undecipherable" Chemical Structures Using CASE

     Article • Magnetic Resonance in Chemistry, January 2012, Wiley

     Dr Antony John Williams, Kirill Blinov, Prof. Dr. Mikhail Elyashberg

160. 
     CASE 2D NMR-based Expert Systems

     Article • November 2011, Royal Society of Chemistry

     Prof. Dr. Mikhail Elyashberg, Dr Antony John Williams

161. 
     Conclusions

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

162. 
     Approaches to Algorithmic Structure Elucidation

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

163. 
     Challenging Structure Elucidator

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

164. 
     Cognitive Peculiarities of the Structure Elucidation Problem

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

165. 
     Methods of NMR Spectrum Prediction and Structure Verification

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

166. 
     The Knowledge Base of the Structure Elucidator CASE System

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

167. 
     An Evaluation of the Performance of the Structure Elucidator System

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

168. 
     CASE Expert Systems Based on 1D NMR Spectra

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

169. 
     Methods of Relative Stereochemistry Determination in CASE Systems

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

170. 
     Primary Data Processing: Preparation, Input and Checking

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

171. 
     Comparison of Systematic CASE Systems versus a Traditional Approach

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

172. 
     Structural Revisions of Natural Products with the Aid of the Structure Elucidator System

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

173. 
     The Challenge of Non-Standard Spectral Responses and the Role of Fuzzy Structure Generation

     Article • November 2011, Royal Society of Chemistry

     Dr Antony John Williams

174. 
     Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation

     Article • November 2011, Royal Society of Chemistry

     Prof. Dr. Mikhail Elyashberg, Dr Antony John Williams

175. 
     Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider

     Article • Journal of the American Society for Mass Spectrometry, November 2011, American Chemical Society (ACS)

     Dr Antony John Williams

176. 
     Mobile apps for chemistry

     Article • Drug Discovery Today, November 2011, Elsevier

     Dr Antony John Williams, Dr Sean Ekins, Alex Michael Clark

177. 
     Quality of public chemistry databases

     Article • Drug Discovery Today, September 2011, Elsevier

     Dr Antony John Williams, Dr Sean Ekins

178. 
     ONS Open Melting Point Collection

     Article • Nature Precedings, August 2011, Springer Science + Business Media

     Dr Antony John Williams

179. 
     ONS Open Melting Point Collection

     Article • Nature Precedings, August 2011, Springer Science + Business Media

     Dr Antony John Williams

180. 
     The OCHEM web-based platform for data modeling/QSAR prediction

     Article • Journal of Computer-Aided Molecular Design, June 2011, Springer Science + Business Media

     Dr Antony John Williams, Valery Tkachenko, Professor Roberto Todeschini, Dr. Matthias Rupp

181. 
     new uses for old drugs

     Article • Pharmaceutical Research, May 2011, Springer Science + Business Media

     Dr Antony John Williams, Dr Sean Ekins

182. 
     collaborative technologies for research

     Article • May 2011, Wiley

     Dr Antony John Williams, Dr Sean Ekins

183. 
     Collaborations in chemistry

     Article • May 2011, Wiley

     Dr Antony John Williams, Dr Sean Ekins

184. 
     Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived From Public Compound Databases

     Article • May 2011, Wiley

     Dr Antony John Williams

185. 
     Standards for Collaborative Computational Technologies

     Article • May 2011, Wiley

     Dr Antony John Williams, Dr Sean Ekins

186. 
     Challenges for collaborative computational technologies

     Article • May 2011, Wiley

     Dr Antony John Williams, Dr Sean Ekins

187. 
     Frontmatter

     Article • May 2011, Wiley

     Dr Antony John Williams

188. 
     Index

     Article • May 2011, Wiley

     Dr Antony John Williams

189. 
     Smart Phones, a Powerful Tool in the Chemistry Classroom

     Article • Journal of Chemical Education, April 2011, American Chemical Society (ACS)

     Dr Antony John Williams

190. 
     repositioning approved drugs

     Article • Drug Discovery Today, April 2011, Elsevier

     Dr Antony John Williams, Dr Sean Ekins, Joel Freundlich

191. 
     Front Matter

     Article • January 2011, Royal Society of Chemistry

     Dr Antony John Williams

192. 
     Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

     Article • Journal of Cheminformatics, January 2011, Springer Science + Business Media

     Dr Antony John Williams, Professor Roberto Todeschini

193. 
     Utilizing Long-Range1H-15N 2-D NMR Spectroscopy for Chemical Structure Elucidation and Confirmation

     Article • December 2010, Wiley

     Dr Antony John Williams, Gary Martin

194. 
     ChemInform Abstract: Structural Revisions of Natural Products by Computer-Assisted Structure Elucidation (CASE) Systems

     Article • ChemInform, November 2010, Wiley

     Dr Antony John Williams, Kirill Blinov

195. 
     When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold?

     Article • Drug Discovery Today, October 2010, Elsevier

     Dr Antony John Williams, Dr Sean Ekins

196. 
     Beautifying Data in the Real World

     Article • Nature Precedings, September 2010, Springer Science + Business Media

     Dr Antony John Williams

197. 
     A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury

     Article • Drug Metabolism and Disposition, September 2010, American Society for Pharmacology & Experimental Therapeutics (ASPET)

     Dr Sean Ekins, Dr Antony John Williams

198. 
     The first article describing the value of ChemSpider for students and educators

     Article • Journal of Chemical Education, August 2010, American Chemical Society (ACS)

     Dr Antony John Williams

199. 
     How Community Crowdsourcing and Social Networking is Helping to Build a Quality Online Resource for Chemists

     Article • August 2010, SciVee, Inc

     Dr Antony John Williams

200. 
     ChemInform Abstract: Computer-Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist′s Dream

     Article • ChemInform, June 2010, Wiley

     Dr Antony John Williams, Kirill Blinov

201. 
     Erratum to: Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining

     Article • Journal of Cheminformatics, June 2010, Springer Science + Business Media

     Dr Antony John Williams

202. 
     Chemistry in your kitchen

     Article • Nature Chemistry, May 2010, Springer Science + Business Media

     Dr Antony John Williams

203. 
     Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining

     Article • Journal of Cheminformatics, March 2010, Springer Science + Business Media

     Dr Antony John Williams, Valery Tkachenko

204. 
     Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

     Article • Nature Precedings, March 2010, Springer Science + Business Media

     Dr Antony John Williams

205. 
     Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

     Article • Nature Precedings, March 2010, Springer Science + Business Media

     Dr Antony John Williams

206. 
     Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

     Article • Nature Precedings, March 2010, Springer Science + Business Media

     Dr Antony John Williams

207. 
     Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents

     Article • Nature Precedings, February 2010, Springer Science + Business Media

     Dr Antony John Williams

208. 
     Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research

     Article • Pharmaceutical Research, January 2010, Springer Science + Business Media

     Dr Antony John Williams, Dr Sean Ekins

209. 
     Empirical and DFT GIAO quantum-mechanical methods of 13 C chemical shifts prediction: competitors or collaborators?

     Article • Magnetic Resonance in Chemistry, January 2010, Wiley

     Dr Antony John Williams, Kirill Blinov, Prof. Dr. Mikhail Elyashberg

210. 
     Crowdsourced Chemistry Why Online Chemistry Data Needs Your Help

     Article • January 2010, SciVee, Inc

     Dr Antony John Williams

211. 
     Examining public datasets of antimalarial “hits” and drugs

     Article • MedChemComm, January 2010, Royal Society of Chemistry

     Dr Antony John Williams, Dr Sean Ekins

212. 
     Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development

     Article • Lab on a Chip, January 2010, Royal Society of Chemistry

     Dr Antony John Williams, Dr Sean Ekins

213. 
     Laboratory Information Management Systems (LIMS)

     Article • January 2010, Elsevier

     Dr Antony John Williams

214. 
     ChemSpider: Integrating Structure-Based Resources Distributed across the Internet

     Article • January 2010, American Chemical Society (ACS)

     Dr Antony John Williams

215. 
     How many chemical structures in the literature can be corrected using computer analysis of NMR data

     Article • Natural Product Reports, January 2010, Royal Society of Chemistry

     Dr Antony John Williams, Kirill Blinov, Prof. Dr. Mikhail Elyashberg

216. 
     Enhancing Learning with Online Resources, Social Networking, and Digital Libraries

     Article • January 2010, American Chemical Society (ACS)

     Dr Antony John Williams

217. 
     Citizen Scientists and Their Contributions to Internet Based Chemistry

     Article • December 2009, SciVee, Inc

     Dr Antony John Williams

218. 
     Short Title

     Article • August 2009, SciVee, Inc

     Dr Antony John Williams

219. 
     Learning to Interpret NMR spectra using an online game

     Article • Journal of Cheminformatics, June 2009, Springer Science + Business Media

     Dr Antony John Williams, Andrew Lang

220. 
     A systematic approach for the generation and verification of structural hypotheses

     Article • Magnetic Resonance in Chemistry, May 2009, Wiley

     Dr Antony John Williams, Kirill Blinov, Prof. Dr. Mikhail Elyashberg

221. 
     Development of a fast and accurate method of 13C NMR chemical shift prediction

     Article • Chemometrics and Intelligent Laboratory Systems, May 2009, Elsevier

     Dr Antony John Williams, Kirill Blinov

222. 
     The application of empirical methods of13C NMR chemical shift prediction as a filter for determining possible relative stereochemistry

     Article • Magnetic Resonance in Chemistry, April 2009, Wiley

     Dr Antony John Williams, Kirill Blinov, Prof. Dr. Mikhail Elyashberg

223. 
     Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream

     Article • Journal of Cheminformatics, March 2009, Springer Science + Business Media

     Dr Antony John Williams, Kirill Blinov, Prof. Dr. Mikhail Elyashberg

224. 
     Natural Product Chemistry for Drug Discovery

     Article • January 2009, Royal Society of Chemistry

     Dr Antony John Williams

225. 
     Automated Identification and Conversion of Chemical Names to Structure-Searchable Information

     Article • December 2008, Taylor & Francis

     Dr Antony John Williams

226. 
     Optimization of the Ugi Reaction Using Parallel Synthesis and Automated Liquid Handling

     Article • Journal of Visualized Experiments, November 2008, MyJove Corporation

     Dr Antony John Williams

227. 
     Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts

     Article • Magnetic Resonance in Chemistry, September 2008, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin

228. 
     Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of2JCHand4JCHcorrelation responses

     Article • Journal of Heterocyclic Chemistry, July 2008, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin

229. 
     Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation

     Article • Progress in Nuclear Magnetic Resonance Spectroscopy, July 2008, Elsevier

     Prof. Dr. Mikhail Elyashberg, Dr Antony John Williams

230. 
     A perspective of publicly accessible/open-access chemistry databases

     Article • Drug Discovery Today, June 2008, Elsevier

     Dr Antony John Williams

231. 
     Internet-based tools for communication and collaboration in chemistry

     Article • Drug Discovery Today, June 2008, Elsevier

     Dr Antony John Williams

232. 
     Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source

     Article • Journal of Chemical Information and Modeling, February 2008, American Chemical Society (ACS)

     Kirill Blinov, Dr Antony John Williams

233. 
     Applying Computer-Assisted Structure Elucidation Algorithms for the Purpose of Structure Validation: Revisiting the NMR Assignments of Hexacyclinol

     Article • Journal of Natural Products, February 2008, American Chemical Society (ACS)

     Kirill Blinov, Prof. Dr. Mikhail Elyashberg, Gary Martin, Dr Antony John Williams

234. 
     Chemistry Crowdsourcing and Open Notebook Science

     Article • Nature Precedings, January 2008, Springer Science + Business Media

     Dr Antony John Williams

235. 
     Chemistry Crowdsourcing and Open Notebook Science

     Article • Nature Precedings, January 2008, Springer Science + Business Media

     Dr Antony John Williams

236. 
     Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra

     Article • Magnetic Resonance in Chemistry, January 2008, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin

237. 
     Toward More Reliable 13C and 1H Chemical Shift Prediction:  A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches

     Article • Journal of Chemical Information and Modeling, December 2007, American Chemical Society (ACS)

     Dr Antony John Williams, Kirill Blinov

238. 
     13C−15N Correlation via Unsymmetrical Indirect Covariance NMR: Application to Vinblastine

     Article • Journal of Natural Products, November 2007, American Chemical Society (ACS)

     Dr Antony John Williams, Kirill Blinov, Gary Martin

239. 
     Major Structural Components in Freshwater Dissolved Organic Matter

     Article • Environmental Science & Technology, November 2007, American Chemical Society (ACS)

     Dr Antony John Williams, A Moser

240. 
     Using mathematical processing techniques to build molecular skeletons from NMR data

     Article • Journal of Heterocyclic Chemistry, September 2007, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin

241. 
     Application of unsymmetrical indirect covariance NMR methods to the computation of the 13 C↔15 N HSQC-IMPEACH and 13 C↔15 N HMBC-IMPEACH correlation spectra

     Article • Magnetic Resonance in Chemistry, August 2007, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin

242. 
     Introducing ambiguity of data interpretation can provide better answers for interpreting NMR data

     Article • ChemInform, August 2007, Wiley

     Dr Antony John Williams, Kirill Blinov, Prof. Dr. Mikhail Elyashberg

243. 
     Indirect covariance mathematical processing to create an equivalent GHSQC-TOCSY experiment

     Article • Journal of Natural Products, August 2007, American Chemical Society (ACS)

     Dr Antony John Williams, Kirill Blinov, Gary Martin

244. 
     Long-Range1H—15N Heteronuclear Shift Correlation

     Article • ChemInform, July 2007, Wiley

     Gary Martin, Dr Antony John Williams

245. 
     Fuzzy Structure Generation:  A New Efficient Tool for Computer-Aided Structure Elucidation (CASE)

     Article • Journal of Chemical Information and Modeling, March 2007, American Chemical Society (ACS)

     Kirill Blinov, Dr Antony John Williams

246. 
     Identifying 15N-13C connectivity networks using covariance processing techniques of NMR data

     Article • Magnetic Resonance in Chemistry, January 2007, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin

247. 
     Automated structure verification based on a combination of 1D1H NMR and 2D1H13C HSQC spectra

     Article • Magnetic Resonance in Chemistry, January 2007, Wiley

     Dr Antony John Williams

248. 
     Mathematical generation of HSQC-NOESY data equivalent data using covariance processing approaches

     Article • Magnetic Resonance in Chemistry, January 2007, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin

249. 
     The ACS style guide: effective communication of scientific information

     Article • Choice Reviews Online, December 2006, American Library Association

     Dr Antony John Williams

250. 
     Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete?

     Article • ChemInform, October 2006, Wiley

     Kirill Blinov, Prof. Dr. Mikhail Elyashberg, Dr Antony John Williams

251. 
     Chemical Structures

     Article • June 2006, American Chemical Society (ACS)

     Dr Antony John Williams

252. 
     Computer-Assisted Structure Elucidation software CAN elucidate EXTREMELY complex molecules!

     Article • Journal of Chemical Information and Modeling, May 2006, American Chemical Society (ACS)

     Dr Antony John Williams, Kirill Blinov, Prof. Dr. Mikhail Elyashberg

253. 
     The Application of 1H High-Resolution Magic-Angle Spinning NMR for the Study of Clay−Organic Associations in Natural and Synthetic Complexes

     Article • Langmuir, April 2006, American Chemical Society (ACS)

     Dr Antony John Williams, A Moser

254. 
     Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy

     Article • Chemosphere, March 2006, Elsevier

     Dr Antony John Williams, A Moser

255. 
     Automated structure verification based on1H NMR prediction

     Article • Magnetic Resonance in Chemistry, January 2006, Wiley

     Dr Antony John Williams

256. 
     Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the equivalent of HSQC-COSY or HSQC-TOCSY spectra

     Article • Journal of Heterocyclic Chemistry, January 2006, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin

257. 
     Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data

     Article • Magnetic Resonance in Chemistry, January 2006, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin

258. 
     Practical Interpretation of P-31 NMR Spectra and Computer Assisted Structure Verification. Von Louis D. Quin und Antony J. Williams.

     Article • Angewandte Chemie International Edition, November 2005, Wiley

     Dr Antony John Williams

259. 
     Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra

     Article • Tetrahedron, October 2005, Elsevier

     Dr Antony John Williams, Kirill Blinov, Gary Martin

260. 
     Long-Range 1H–15N Heteronuclear Shift Correlation

     Article • January 2005, Elsevier

     Dr Antony John Williams, Gary Martin

261. 
     Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing

     Article • Magnetic Resonance in Chemistry, January 2005, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin, A Moser

262. 
     Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data.

     Article • ChemInform, November 2004, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin, Prof. Dr. Mikhail Elyashberg

263. 
     Book Review

     Article • Phosphorus Sulfur and Silicon and the Related Elements, November 2004, Taylor & Francis

     Dr Antony John Williams

264. 
     An addendum showing how an error crept into an article about NMR prediction

     Article • Journal of Magnetic Resonance, November 2004, Elsevier

     Dr Antony John Williams

265. 
     Structure Elucidation from 2D NMR Spectra Using theStrucElucExpert System:  Detection and Removal of Contradictions in the Data

     Article • Journal of Chemical Information and Computer Sciences, September 2004, American Chemical Society (ACS)

     Dr Antony John Williams

266. 
     Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments

     Article • ChemInform, July 2004, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin, Prof. Dr. Mikhail Elyashberg

267. 
     Automated structure elucidation of two unexpected products in a reaction of anα,β-unsaturated pyruvate

     Article • Magnetic Resonance in Chemistry, June 2004, Wiley

     Dr Antony John Williams, Kirill Blinov

268. 
     Structure Elucidator:  A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments

     Article • Journal of Chemical Information and Computer Sciences, March 2004, American Chemical Society (ACS)

     Kirill Blinov, Prof. Dr. Mikhail Elyashberg, Dr Antony John Williams

269. 
     Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets

     Article • Magnetic Resonance in Chemistry, December 2003, Wiley

     Dr Antony John Williams, A Moser

270. 
     Automated structure elucidation - the benefits of a symbiotic relationship between the spectroscopist and the expert system

     Article • Journal of Heterocyclic Chemistry, November 2003, Wiley

     Dr Antony John Williams, Kirill Blinov

271. 
     Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system

     Article • Magnetic Resonance in Chemistry, January 2003, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin, Prof. Dr. Mikhail Elyashberg

272. 
     Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer-assisted structure elucidation and 2D NMR

     Article • Magnetic Resonance in Chemistry, January 2003, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin

273. 
     Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator

     Article • Journal of Heterocyclic Chemistry, November 2002, Wiley

     Dr Antony John Williams, Kirill Blinov, Gary Martin

274. 
     Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data

     Article • Journal of Natural Products, April 2002, American Chemical Society (ACS)

     Dr Antony John Williams, Kirill Blinov, Prof. Dr. Mikhail Elyashberg

275. 
     A new approach to automated first-order multiplet analysis

     Article • Magnetic Resonance in Chemistry, January 2002, Wiley

     Dr Antony John Williams

276. 
     Applications of Computer Software for the Interpretation and Management of Mass Spectrometry Data in Pharmaceutical Science

     Article • Current Topics in Medicinal Chemistry, January 2002, Bentham Science Publishers

     Dr Antony John Williams

277. 
     An expert system for automated structure elucidation utilizing 1 H- 1 H, 13 C- 1 H and 15 N- 1 H 2D NMR correlations

     Article • Fresenius Journal of Analytical Chemistry, April 2001, Springer Science + Business Media

     Kirill Blinov, Dr Antony John Williams

278. 
     Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3[Co(CN)6]

     Article • Magnetic Resonance in Chemistry, January 2001, Wiley

     Dr Antony John Williams

279. 
     Improved Baseline Recognition and Modeling of FT NMR Spectra

     Article • Journal of Magnetic Resonance, September 2000, Elsevier

     Dr Antony John Williams

280. 
     The Need for Systematic Naming Software Tools for Exchange of Chemical Information

     Article • Molecules, September 1999, MDPI AG

     Dr Antony John Williams

281. 
     Laboratory Information Management Systems (LIMS)

     Article • January 1999, Elsevier

     Dr Antony John Williams

282. 
     How Kodak built the first web-based information management system

     Article • TrAC Trends in Analytical Chemistry, August 1997, Elsevier

     Dr Antony John Williams

283. 
     Microstructure analysis at the percolation threshold in reverse microemulsions

     Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, August 1997, Elsevier

     Dr Antony John Williams

284. 
     Reverse micelle to sponge phase transition

     Article • The Journal of Chemical Physics, May 1997, American Institute of Physics

     Dr Antony John Williams, Prof John Texter

285. 
     Self-diffusion near the percolation threshold in reverse microemulsions

     Article • December 1996, American Physical Society (APS)

     Dr Antony John Williams, Prof John Texter

286. 
     Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations

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

     Dr Antony John Williams

287. 
     Substituent-induced chemical shifts of aromatic carbon centres in a series of non-acetylated and peracetylatedPara-substituted aryl 2-N-acetamido-2-deoxy-β-D-glucopyranosides

     Article • Magnetic Resonance in Chemistry, December 1995, Wiley

     Dr Antony John Williams

288. 
     1H NMR Exchange Reactions in Tellurium(IV) Derivatives with Cleavage of Te-N Bonds

     Article • Organometallics, November 1995, American Chemical Society (ACS)

     Dr Antony John Williams

289. 
     A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical Chalcogenopyrylium Trimethine Dyes

     Article • The Journal of Organic Chemistry, October 1995, American Chemical Society (ACS)

     Dr Antony John Williams

290. 
     Single-Crystal EPR Study of Triplet Excitons in Tetraethylammonium 2,3,5,6-Tetracyanobenzoquinonide. Evidence for an Interdimer Triplet Exciton

     Article • Journal of the American Chemical Society, March 1995, American Chemical Society (ACS)

     Dr Antony John Williams

291. 
     NMR Analysis of Interfacial Structure Transitions Accompanying Electron-Transfer Threshold Transition in Reverse Microemulsions

     Article • Langmuir, December 1994, American Chemical Society (ACS)

     Prof John Texter, Dr Antony John Williams

292. 
     Analysis of the13C and1H spectra of mixtures of benzylidene derivatives

     Article • Magnetic Resonance in Chemistry, August 1994, Wiley

     Dr Antony John Williams

293. 
     The use of NMR to study sodium dodecyl sulfate-gelatin interactions

     Article • Langmuir, January 1994, American Chemical Society (ACS)

     Dr Antony John Williams

294. 
     Global and internal molecular dynamics of poly(acrylamide-co-allyl 2-acetamido-2-deoxy-D-glucopyranoside) glycopolymers from 13C NMR relaxation studies

     Article • Canadian Journal of Chemistry, December 1993, Canadian Science Publishing

     Dr Antony John Williams

295. 
     Cosurfactant-induced electron transfer in highly resistive microemulsions

     Article • Langmuir, November 1993, American Chemical Society (ACS)

     Dr Antony John Williams, Prof John Texter

296. 
     Thermolysis of 2-benzylidenebenzocyclobutenols

     Article • The Journal of Organic Chemistry, November 1992, American Chemical Society (ACS)

     Dr Antony John Williams

297. 
     Using 2D NMR spectroscopy to examine exchange between selenium and selenium-sulfur dihalides

     Article • Inorganic Chemistry, October 1992, American Chemical Society (ACS)

     Dr Antony John Williams

298. 
     An x-ray crystallographic and single-crystal EPR investigation of the cationic, iron-centered radical tricarbonylbis(triphenylphosphine)iron(I), {Fe(CO)3(PPh3)2+}. A theoretical examination of the structural preferences of five-coordinated seventeen-el...

     Article • Journal of the American Chemical Society, December 1991, American Chemical Society (ACS)

     Dr Antony John Williams

299. 
     Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupling promoted by a mononuclear titanium(II) compound. Preparation and characterization of two titanium(IV) imido derivatives

     Article • Inorganic Chemistry, December 1991, American Chemical Society (ACS)

     Dr Antony John Williams

300. 
     1H and13C chemical shift assignments ofpara-substituted aryl 2-acetamido-2-deoxy-β-D-glucopyranosides

     Article • Magnetic Resonance in Chemistry, August 1991, Wiley

     Dr Antony John Williams

301. 
     EPR spectra in γ-irradiated PPN+HFeW(CO)9− crystals

     Article • Magnetic Resonance in Chemistry, May 1991, Wiley

     Dr Antony John Williams

302. 
     Using NMR spectroscopy to study molecular motions of alkyl chains

     Article • Magnetic Resonance in Chemistry, March 1991, Wiley

     Dr Antony John Williams

303. 
     EPR studies of chromium tungsten carbonyl sulfur dimer, S[M(CO)5]2-, radicals (M = chromium, tungsten) trapped in single crystals of bis(triphenylphosphino)imium salt, PPN+HS[M(CO)5]2-

     Article • Organometallics, January 1991, American Chemical Society (ACS)

     Dr Antony John Williams

304. 
     Electron paramagnetic resonance studies of radical pairs [M(CO) ? 5 ]2(M = Cr, Mo, W) trapped in single crystals of PPh + 4 HM(CO) ? 5

     Article • Journal of the Chemical Society Faraday Transactions, January 1991, Royal Society of Chemistry

     Dr Antony John Williams

305. 
     Electron paramagnetic resonance study of isolated free radical pairs in M+18-crown-6 TCNQ–. (TCNQ = 7,7′,8,8′-tetracyano-p-quinodimethane; M = K, Rb)

     Article • Journal of the Chemical Society Faraday Transactions, January 1991, Royal Society of Chemistry

     Dr Antony John Williams

306. 
     Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered radicals of the type [.eta.5C5R5Cr(CO)2L] (R = H, Me; L = CO, tertiary phosphine)

     Article • Journal of the American Chemical Society, January 1991, American Chemical Society (ACS)

     Dr Antony John Williams

307. 
     EPR spectra of dichloro(pentamethylcyclopentadienyl)bis(trimethylphosphine)molybdenum in solution and in single crystals of (C5Me5)MoCl(PMe3)2(N2)

     Article • Inorganic Chemistry, January 1991, American Chemical Society (ACS)

     Dr Antony John Williams

308. 
     Aerial energy surveying using infrared techniques

     Article • October 1990, SPIE

     Dr Antony John Williams

309. 
     Single‐crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene)2+2][C3(C(CN)2)−3]2

     Article • The Journal of Chemical Physics, August 1990, American Institute of Physics

     Dr Antony John Williams

310. 
     EPR studies of M(CO)5- radicals (M = chromium, molybdenum, tungsten) trapped in single crystals of PPN+HM(CO)5-

     Article • Organometallics, August 1990, American Chemical Society (ACS)

     Dr Antony John Williams

311. 
     NMR relaxation studies of internal motions: a comparison between micelles and related systems

     Article • The Journal of Physical Chemistry, April 1990, American Chemical Society (ACS)

     Dr Antony John Williams

312. 
     ESR spectrum of the diiron octacarbonyl (Fe2(CO)8-) radical trapped in single crystals of bis(triphenylphosphine)nitrogen diiron octacarbonyl (PPN+HFe2(CO)8-)

     Article • Organometallics, March 1990, American Chemical Society (ACS)

     Dr Antony John Williams

313. 
     The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice relaxation times and NOE data

     Article • Journal of Magnetic Resonance (1969), February 1990, Elsevier

     Dr Antony John Williams

314. 
     Electron Paramagnetic Resonance examination of the efficiency of back-bonding in organometallics

     Article • Journal of the Chemical Society Dalton Transactions, January 1990, Royal Society of Chemistry

     Dr Antony John Williams

315. 
     Isolated free-radical pairs in Rb+ 18-crown-6 TCNQ? single crystals (TCNQ = tetracyanoquinodimethane)

     Article • Journal of the Chemical Society Chemical Communications, January 1990, Royal Society of Chemistry

     Dr Antony John Williams

316. 
     Single-crystal electron-spin resonance study of the 4-phenyl-1,2,3,5-dithiadiazolyl radical

     Article • Magnetic Resonance in Chemistry, December 1989, Wiley

     Dr Antony John Williams

317. 
     Ageing in niobium-rich niobium-hafnium-carbon alloys

     Article • Journal of the Less Common Metals, July 1970, Elsevier

     Dr Antony John Williams

318. 
     Low‐Energy Electron‐Impact Study of the 12–14‐eV Transitions in Nitrogen

     Article • The Journal of Chemical Physics, October 1969, American Institute of Physics

     Dr Antony John Williams

319. 
     Some enzymic syntheses of 15N-L-aspartic acid and 15N-L-glutamic acid

     Article • Canadian Journal of Chemistry, February 1969, Canadian Science Publishing

     Dr Antony John Williams

320. 
     Alkylidenecyclobutanes. Part III. The addition of hydrogen bromide to diphenylmethylenecyclobutane

     Article • Journal of the Chemical Society C Organic, January 1969, Royal Society of Chemistry

     Dr Antony John Williams

321. 
     The reaction between ethyl diazoacetate and anthracene and phenanthrene

     Article • Journal of the Chemical Society C Organic, January 1969, Royal Society of Chemistry

     Dr Antony John Williams

322. 
     Spectroscopic studies. Part IX. Infrared spectra and structure of some cyclobutanecarboxylic acids

     Article • Journal of the Chemical Society B Physical Organic, January 1968, Royal Society of Chemistry

     Dr Antony John Williams

323. 
     Low‐Energy, Large‐Angle Electron‐Impact Spectra: Helium, Nitrogen, Ethylene, and Benzene

     Article • The Journal of Chemical Physics, November 1967, American Institute of Physics

     Dr Antony John Williams

324. 
     Alkylidenecyclobutanes. Part II. The oxidation of benzylidenecyclobutane and of bis-(p-methoxyphenyl)methylenecyclobutane

     Article • Journal of the Chemical Society C Organic, January 1966, Royal Society of Chemistry

     Dr Antony John Williams

325. 
     769. Molecular polarisability. The molar Kerr constants of n-alkyl bromides

     Article • Journal of the Chemical Society (Resumed), January 1965, Royal Society of Chemistry

     Dr Antony John Williams

326. 
     768. The polarisations and apparent dipole moments of fourteen n-alkyl bromides between methyl and octadecyl in carbon tetrachloride

     Article • Journal of the Chemical Society (Resumed), January 1965, Royal Society of Chemistry

     Dr Antony John Williams

327. 
     Steric effects in the system

     Article • Tetrahedron, January 1965, Elsevier

     Dr Antony John Williams

328. 
     113. Molecular polarisability: chlorobenzene as a solvent for the determination of molar Kerr constants of solutes

     Article • Journal of the Chemical Society (Resumed), January 1964, Royal Society of Chemistry

     Dr Antony John Williams

329. 
     325. Molecular polarisability. Chloroform as a solvent for the determination of molar Kerr constants of solutes

     Article • Journal of the Chemical Society (Resumed), January 1961, Royal Society of Chemistry

     Dr Antony John Williams

330. 
     24. Molecular polarisability. The anisotropy of the H—O bond in normal alcohols

     Article • Journal of the Chemical Society (Resumed), January 1960, Royal Society of Chemistry

     Dr Antony John Williams

331. 
     21. The dielectric polarisations and apparent dipole moments of alcohols as solutes

     Article • Journal of the Chemical Society (Resumed), January 1960, Royal Society of Chemistry

     Dr Antony John Williams

332. 
     22. Dielectric relaxation times for normal alcohols at infinite dilution in carbon tetrachloride or benzene

     Article • Journal of the Chemical Society (Resumed), January 1960, Royal Society of Chemistry

     Dr Antony John Williams

333. 
     363. Molecular polarisability. The molar Kerr constants of phenol and its p-methyl, chloro-, bromo-, and nitro-derivatives

     Article • Journal of the Chemical Society (Resumed), January 1960, Royal Society of Chemistry

     Dr Antony John Williams

334. 
     25. Molecular polarisability. The molar Kerr constants at infinite dilution in benzene of seven normal alcohols

     Article • Journal of the Chemical Society (Resumed), January 1960, Royal Society of Chemistry

     Dr Antony John Williams

335. 
     816. The oxidation of diphenylmethylenecyclobutane

     Article • Journal of the Chemical Society (Resumed), January 1959, Royal Society of Chemistry

     Dr Antony John Williams

336. 
     The Near Infra-Red Absorption of Normal Alcohols and their Bromides

     Article • Australian Journal of Chemistry, January 1959, CSIRO Publishing

     Dr Antony John Williams

337. 
     How 15N NMR can be used in the structure elucidation of complex alkaloid natural products

     Article • Wiley

     Dr Antony John Williams, Gary Martin

338. 
     Chapter 12. Ligand-Based Modeling of Toxicity

     Article • Royal Society of Chemistry

     Dr Antony John Williams, Dr Sean Ekins

339. 
     Article • American Chemical Society (ACS)

     Dr Antony John Williams

340. 
     Chapter 8. Covariance NMR

     Article • Royal Society of Chemistry

     Dr Antony John Williams

341. 
     Cosurfactant facilitated transport in reverse microemulsions

     Article • Springer Science + Business Media

     Dr Antony John Williams