Antony Williams

Computational Chemist, Center for Computational Toxicology and Exposure, US-EPA (Chemical sciences)

United States

Over the past decade I held many responsibilities including the direction of the development of scientific software applications for spectroscopy and general chemistry, directing marketing efforts, sales and business development collaborations for the company. Eight years experience of analytical laboratory leadership and management. Experienced in experimental techniques, implementation of new NMR technologies, walk-up facility management, research and development, manufacturing support and teaching. Ability to provide situation analysis, creative solutions and establish good working relationships. Prolific author with over a hundred and fifty peer-reviewed scientific publications, 3 patents and many public presentations. I am one of the Founders of ChemZoo Inc., the developers of the ChemSpider website (www.chemspider.com). ChemSpider is an open access online database of chemical structures and property transaction based services to enable chemists around the world to data mine chemistry databases. The Royal Society of Chemistry acquired ChemSpider in May 2009. I worked as a consortium member and work package leader for the Open PHACTS IMI project (http://www.openphacts.org/). This focuses on how drug discovery can utilize semantic technologies to link together public and private data for the drug discovery community. I have also worked as a member of the Pharmasea consortium (http://www.pharma-sea.eu/pharmasea.html) focused on biodiscovery research and the development and commercialisation of new substances from marine organisms. I presently work at the National Center for Computational Toxicology at the United States Environmental Protection Agency. Specialties: Leadership in the domain of free access Chemistry, Product and project management, Organizational and Leadership development, Competitive analysis and Business Development, Social Networking expert, Entrepreneur. I am presently a Computational Chemist at the National Center for Computational Toxicology with the US Environmental Protection Agency in Research Triangle Park, North Carolina. Over the past decade I held many responsibilities including the direction of the development of scientific software applications for spectroscopy and general chemistry, directing marketing efforts, sales and business development collaborations for the company. Eight years experience of analytical laboratory leadership and management. Experienced in experimental techniques, implementation of new NMR technologies, walk-up facility management, research and development, manufacturing support and teaching. Ability to provide situation analysis, creative solutions and establish good working relationships. Prolific author with almost 200 peer-reviewed scientific publication and book chapters, 3 patents and many public presentations. Founder of ChemZoo Inc., the host of ChemSpider (www.chemspider.com). ChemSpider is an open access online database of chemical structures and property transaction based services to enable chemists around the world to data mine chemistry databases. The Royal Society of Chemistry acquired ChemSpider in May 2009. Specialties Leadership in the domain of free access Chemistry, Product and project management, Organizational and Leadership development, Competitive analysis and Business Development, Entrepreneurial. My passion is connecting people to chemistry. Over the past decade I held many jobs and responsibilities including the direction of the development of scientific software applications for spectroscopy and general chemistry, directing marketing efforts, sales and business development collaborations for the company. I have almost a decade of experience of analytical laboratory leadership and management. I am experienced in experimental techniques, implementation of new NMR technologies, walk-up facility management, research and development, manufacturing support and teaching. Ability to provide situation analysis, creative solutions and establish good working relationships.

Achievements

Submitting data during Open Access Week 2016Open in action

Publications

  • F.L. Lee, K.F. Preston, A.J. Williams, L.H. Sutcliffe, A.J. Banister, S.T. Wait, A single-crystal electron paramagnetic resonance study of the 4-phenyl-1,2,3,5-dithiadiazolyl radical Magn. Reson. Chem. 27, 1161-1165 (1989)
  • Automated systematic nomenclature generation for organic compounds DOI: 10.1002/wcms.1118
  • Structure revision of asperjinone using computer-assisted structure elucidation methods DOI: 10.1021/np300218g
  • Automated systematic nomenclature generation for organic compounds DOI: 10.1002/wcms.1118
  • A combined atomic force microscopy and computational approach for the structural elucidation of breitfussin A and B: Highly modified halogenated dipeptides from thuiaria breitfussi DOI: 10.1002/anie.201203960
  • Annotating human P-glycoprotein bioassay data DOI: 10.1002/minf.201200059
  • Blind trials of computer-assisted structure elucidation software DOI: 10.1186/1758-2946-4-5
  • Elucidating 'undecipherable' chemical structures using computer-assisted structure elucidation approaches DOI: 10.1002/mrc.2849
  • Four disruptive strategies for removing drug discovery bottlenecks DOI: 10.1016/j.drudis.2012.10.007
  • Identification of "known unknowns" utilizing accurate mass data and chemspider DOI: 10.1007/s13361-011-0265-y
  • InChI: Connecting and navigating chemistry DOI: 10.1186/1758-2946-4-33
  • Open drug discovery teams: A chemistry mobile app for collaboration DOI: 10.1002/minf.201200034
  • Open PHACTS: Semantic interoperability for drug discovery DOI: 10.1016/j.drudis.2012.05.016
  • Redefining cheminformatics with intuitive collaborative mobile apps DOI: 10.1002/minf.201200010
  • Towards a gold standard: Regarding quality in public domain chemistry databases and approaches to improving the situation DOI: 10.1016/j.drudis.2012.02.013
  • Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models DOI: 10.1371/journal.pcbi.1002706
  • Collaborative Computational Technologies for Biomedical Research DOI: 10.1002/9781118026038
  • Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived From Public Compound Databases DOI: 10.1002/9781118026038.ch22
  • Collaborations in Chemistry DOI: 10.1002/9781118026038.ch5
  • Frontmatter DOI: 10.1002/9781118026038.fmatter
  • Index DOI: 10.1002/9781118026038.index
  • A quality alert and call for improved curation of public chemistry databases DOI: 10.1016/j.drudis.2011.07.007
  • In silico repositioning of approved drugs for rare and neglected diseases DOI: 10.1016/j.drudis.2011.02.016
  • Mobile apps for chemistry in the world of drug discovery DOI: 10.1016/j.drudis.2011.09.002
  • Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information DOI: 10.1186/1758-2946-3-S1-P20
  • Smart phones, a powerful tool in the chemistry classroom DOI: 10.1021/ed200029p
  • A predictive ligand-based Bayesian model for human drug-induced liver injury DOI: 10.1124/dmd.110.035113
  • Automatic vs. manual curation of a multi-source chemical dictionary: The impact on text mining DOI: 10.1186/1758-2946-2-3
  • Chemspider: An online chemical information resource DOI: 10.1021/ed100697w
  • Empirical and DFT GIAO quantum-mechanical methods of 13C chemical shifts prediction: Competitors or collaborators? DOI: 10.1002/mrc.2571
  • Erratum: Automatic vs. manual curation of a multi-source chemical dictionary: The impact on text mining (Journal of Cheminformatics (2010) 2 (3)) DOI: 10.1186/1758-2946-2-4
  • Laboratory Information Management Systems (LIMS) DOI: 10.1016/B978-0-12-374413-5.00070-1
  • Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial "hits" and drugs DOI: 10.1039/c0md00129e
  • Precompetitive preclinical ADME/Tox data: Set it free on the web to facilitate computational model building and assist drug development DOI: 10.1039/b917760b
  • Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems DOI: 10.1039/c002332a
  • When pharmaceutical companies publish large datasets: An abundance of riches or fool's gold? DOI: 10.1016/j.drudis.2010.08.010
  • A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
  • Along came chemspider...
  • Computer-assisted methods for molecular structure elucidation: Realizing a spectroscopist's dream DOI: 10.1186/1758-2946-1-3
  • Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
  • Free online resources enabling crowd-sourced drug discovery
  • The application of empirical methods of13C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • The spectral game: Leveraging open data and crowdsourcing for education DOI: 10.1186/1758-2946-1-9
  • A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
  • Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: Revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
  • Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
  • Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
  • Multistep correlations via covariance processing of COSY/GCOSY spectra: Opportunities and artifacts DOI: 10.1002/mrc.2260
  • Performance validation of neural network based13C NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
  • Public chemical compound databases
  • Toward more reliable 13C and1H chemical shift prediction: A systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
  • Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2J CH and 4JCH correlation responses DOI: 10.1002/jhet.5570450426
  • Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
  • 13C-15N connectivity networks via unsymmetrical indirect covariance processing of 1H-13C HSQC and 1H-15N IMPEACH spectra
  • 13C-15N correlation via unsymmetrical indirect covariance NMR: Application to vinblastine DOI: 10.1021/np070361t
  • Application of unsymmetrical indirect covariance NMR methods to the computation of the13C↔15N HSQC-IMPEACH and 13C↔15N HMBC-IMPEACH correlation spectra DOI: 10.1002/mrc.2064
  • Automated structure verification based on a combination of 1D1H NMR and 2D1H-13C HSQC spectra DOI: 10.1002/mrc.2034
  • Fuzzy structure generation: A new efficient tool for Computer-Aided Structure Elucidation (CASE) DOI: 10.1021/ci600528g
  • Major structural components in freshwater dissolved organic matter DOI: 10.1021/es0713072
  • The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
  • Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
  • Utilizing unsymmetrical indirect covariance processing to define 15N-13C connectivity networks DOI: 10.1002/mrc.2029
  • Are deterministic expert systems for computer-assisted structure elucidation obsolete? DOI: 10.1021/ci050469j
  • Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy DOI: 10.1016/j.chemosphere.2005.07.013
  • Automated structure verification based on1H NMR prediction DOI: 10.1002/mrc.1781
  • Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data DOI: 10.1002/mrc.1766
  • The ACS style guide: Effective communication of scientific information
  • The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes DOI: 10.1021/la052679w
  • Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the equivalent of HSQC-COSY or HSQC-TOCSY spectra DOI: 10.1002/jhet.5570430124
  • Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing DOI: 10.1002/mrc.1674
  • Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra DOI: 10.1016/j.tet.2005.08.022
  • Automated structure elucidation of two unexpected products in a reaction of an α,β-unsaturated pyruvate DOI: 10.1002/mrc.1396
  • Erratum: Using neural networks for13C NMR chemical shift prediction - Comparison with traditional methods (Journal of Magnetic Resonance (2002) 157 (242-252)) DOI: 10.1016/j.jmr.2004.07.012
  • Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets DOI: 10.1002/mrc.1308
  • Structure elucidation from 2D NMR spectra using the StrucEluc expert system: Detection and removal of contradictions in the data DOI: 10.1021/ci049956
  • Structure elucidator: A versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments DOI: 10.1021/ci0341060
  • Automated Structure Elucidation - The Benefits of a Symbiotic Relationship between the Spectroscopist and the Expert System
  • Computer-assisted structure elucidation of natural products with limited 2D NMR data: Application of the StrucEluc system DOI: 10.1002/mrc.1187
  • Quindolinocryptotackieine: The elucidation of a novel indoloquinoline alkaloid structure through the use of computer-assisted structure elucidation and 2D NMR DOI: 10.1002/mrc.1227
  • A new approach to automated first-order multiplet analysis DOI: 10.1002/mrc.1014
  • Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data DOI: 10.1021/np0103315
  • Applications of computer software for the interpretation and management of mass spectrometry data in pharmaceutical science.
  • Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator
  • Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3[Co(CN)6] DOI: 10.1002/mrc.955
  • An expert system for automated structure elucidation utilizing1H-1H, 13C-1H and15N-1H 2D NMR correlations
  • An integrated desktop mass spectrometry: Processing and molecular structure management system
  • Improved Baseline Recognition and Modeling of FT NMR Spectra DOI: 10.1006/jmre.2000.2121
  • Recent advances in NMR prediction and automated structure elucidation software
  • Laboratory Information Management Systems (LIMS) DOI: 10.1006/rwsp.2000.0154
  • Spectroscopy management needs as part of an analytical laboratory information management system
  • The need for systematic naming software tools for exchange of chemical information
  • Cosurfactant facilitated transport in reverse microemulsions
  • Microstructure analysis at the percolation threshold in reverse microemulsions DOI: 10.1016/S0927-7757(96)03967-2
  • Reverse micelle to sponge phase transition DOI: 10.1063/1.473747
  • Web-based information management system DOI: 10.1016/S0165-9936(97)00046-0
  • Facile rearrangements of alkynylamino heterocycles with noble metal cations
  • 1H NMR exchange reactions in tellurium(IV) derivatives with cleavage of Te-N bonds
  • A mechanism for heteroatom scrambling in the synthesis of unsymmetrical chalcogenopyrylium trimethine dyes
  • Single-crystal EPR study of triplet excitons in tetraethylammonium 2,3,5,6-tetracyanobenzoquinonide. Evidence for an interdimer triplet exciton
  • NMR analysis of interfacial structure transitions accompanying electron-transfer threshold transition in reverse microemulsions
  • The use of NMR to study sodium dodecyl sulfate-gelatin interactions
  • Cosurfactant-induced electron transfer in highly resistive microemulsions
  • Thermolysis of 2-benzylidenebenzocyclobutenols
  • 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-electron complexes
  • 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
  • Combined X-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered radicals of the type {η5-C5R5Cr(CO)2L} (R = H, Me; L = CO, tertiary phosphine)
  • Electron paramagnetic resonance studies of radical pairs [M(CO)5 -]2 (M = Cr, Mo, W) trapped in single crystals of PPh4 +HM(CO)5 - DOI: 10.1039/FT9918703121
  • 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) DOI: 10.1039/FT9918702229
  • EPR spectra of (C5Me5)MoCl2(PMe3)2 in solution and in single crystals of (C5Me5)MoCl(PMe3)2(N2)
  • EPR studies of S[M(CO)5]2 - radicals (M = Cr, W) trapped in single crystals of PPN+HS[M(CO)5]2 -
  • Electron paramagnetic resonance study of the [W(CO)4{P(OMe)3}]- radical anion trapped in a single crystal of [N(PPh3)2][W(CO)4H{P(OMe)3}] DOI: 10.1039/DT9900003655
  • EPR spectrum of the Fe2(CO)8 - radical trapped in single crystal of PPN+HFe2(CO)8 -
  • EPR studies of M(CO)5 - radicals (M = Cr, Mo, W) trapped in single crystals of PPN+HM(CO)5 -
  • Isolated free-radical pairs in Rb+ 18-crown-6 TCNQ- single crystals (TCNQ = tetracyanoquinodimethane) DOI: 10.1039/C39900000439
  • NMR relaxation studies of internal motions: A comparison between micelles and related systems
  • Single-crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene)2 2+] [C3(C(CN) 2)3 -]2
  • The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice relaxation times and NOE data
  • ChemInform Abstract: Structural Revisions of Natural Products by Computer-Assisted Structure Elucidation (CASE) Systems DOI: 10.1002/chin.201051271
  • Chemistry Crowdsourcing and Open Notebook Science DOI: 10.1038/npre.2008.1505.1
  • Chemistry in your kitchen DOI: 10.1038/nchem.633
  • Finding Promiscuous Old Drugs for New Uses DOI: 10.1007/s11095-011-0486-6
  • InChI: connecting and navigating chemistry DOI: 10.1186/1758-2946-4-33
  • Long-Range1H—15N Heteronuclear Shift Correlation DOI: 10.1002/chin.200727280
  • ONS Open Melting Point Collection DOI: 10.1038/npre.2011.6229
  • Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research DOI: 10.1007/s11095-010-0059-0
  • Reverse micelle to sponge phase transition DOI: 10.1063/1.473747
  • Self-diffusion near the percolation threshold in reverse microemulsions DOI: 10.1103/PhysRevE.54.R5913
  • When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold? DOI: 10.1016/j.drudis.2010.08.010
  • Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems
  • Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development DOI: 10.1039/b917760b
  • Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  • Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs DOI: 10.1039/c0md00129e
  • Laboratory Information Management Systems (LIMS)
  • Laboratory Information Management Systems (LIMS)
  • Laboratory Information Management Systems (LIMS)
  • Enhancing Learning with Online Resources, Social Networking, and Digital Libraries ISBN: 0-8412-2600-8
  • Enhancing Learning with Online Resources, Social Networking, and Digital Libraries ISBN: 0-8412-2600-8
  • Enhancing Learning with Online Resources, Social Networking, and Digital Libraries ISBN: 0-8412-2600-8
  • Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators? DOI: 10.1002/mrc.2571
  • Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators? DOI: 10.1002/mrc.2571
  • Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators? DOI: 10.1002/mrc.2571
  • ChemSpider: An Online Chemical Information Resource DOI: 10.1021/ed100697w
  • ChemSpider: An Online Chemical Information Resource DOI: 10.1021/ed100697w
  • ChemSpider: An Online Chemical Information Resource DOI: 10.1021/ed100697w
  • Beautifying Data in the Real World
  • Beautifying Data in the Real World
  • Beautifying Data in the Real World
  • Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
  • Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
  • Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
  • … NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • … NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • … NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • The Spectral Game: leveraging Open Data and crowdsourcing for education
  • The Spectral Game: leveraging Open Data and crowdsourcing for education
  • The Spectral Game: leveraging Open Data and crowdsourcing for education
  • The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • Free online resources enabling crowd-sourced drug discovery
  • Free online resources enabling crowd-sourced drug discovery
  • Free online resources enabling crowd-sourced drug discovery
  • Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
  • Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
  • Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
  • Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's …
  • Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's …
  • Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's …
  • Beautifying Data in the Real World
  • Beautifying Data in the Real World
  • Beautifying Data in the Real World
  • A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
  • A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
  • A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
  • … -assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
  • … -assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
  • … -assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
  • Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation
  • Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation
  • Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation
  • Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
  • Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
  • Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
  • Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2 J CH and 4 J CH correlation responses DOI: 10.1002/jhet.5570450426
  • Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2 J CH and 4 J CH correlation responses DOI: 10.1002/jhet.5570450426
  • Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2 J CH and 4 J CH correlation responses DOI: 10.1002/jhet.5570450426
  • Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
  • Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
  • Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
  • Public chemical compound databases
  • Public chemical compound databases
  • Public chemical compound databases
  • Performance validation of neural network based (13)c NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
  • Performance validation of neural network based (13)c NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
  • Performance validation of neural network based (13)c NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
  • Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
  • Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
  • Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
  • Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts DOI: 10.1002/mrc.2260
  • Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts DOI: 10.1002/mrc.2260
  • Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts DOI: 10.1002/mrc.2260
  • Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
  • Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
  • Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
  • ChemSpider and its demanding web: Building a structure centric community for chemists
  • ChemSpider and its demanding web: Building a structure centric community for chemists
  • ChemSpider and its demanding web: Building a structure centric community for chemists
  • Chemistry Crowdsourcing and Open Notebook Science
  • Chemistry Crowdsourcing and Open Notebook Science
  • Chemistry Crowdsourcing and Open Notebook Science
  • Automated Identification and Conversion of Chemical Names to Structure Searchable Information
  • Automated Identification and Conversion of Chemical Names to Structure Searchable Information
  • Automated Identification and Conversion of Chemical Names to Structure Searchable Information
  • Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
  • Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
  • Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
  • Applications of 15N NMR spectroscopy in alkaloid chemistry
  • Applications of 15N NMR spectroscopy in alkaloid chemistry
  • Applications of 15N NMR spectroscopy in alkaloid chemistry
  • A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
  • A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
  • A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
  • Utilizing unsymmetrical indirect covariance processing to define 15N- 13C connectivity networks DOI: 10.1002/mrc.2029
  • Utilizing unsymmetrical indirect covariance processing to define 15N- 13C connectivity networks DOI: 10.1002/mrc.2029
  • Utilizing unsymmetrical indirect covariance processing to define 15N- 13C connectivity networks DOI: 10.1002/mrc.2029
  • Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
  • Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
  • Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
  • The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
  • The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
  • The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
  • Major Structural Components in Freshwater Dissolved Organic Matter DOI: 10.1021/es0713072
  • Major Structural Components in Freshwater Dissolved Organic Matter DOI: 10.1021/es0713072
  • Major Structural Components in Freshwater Dissolved Organic Matter DOI: 10.1021/es0713072
  • COMMUNICATIONS-13C-15N Connectivity Networks via Unsymmetrical Indirect … DOI: 10.1002/mrc.2029
  • COMMUNICATIONS-13C-15N Connectivity Networks via Unsymmetrical Indirect … DOI: 10.1002/mrc.2029
  • COMMUNICATIONS-13C-15N Connectivity Networks via Unsymmetrical Indirect … DOI: 10.1002/mrc.2029
  • Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra DOI: 10.1002/mrc.2034
  • Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra DOI: 10.1002/mrc.2034
  • Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra DOI: 10.1002/mrc.2034
  • 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 DOI: 10.1002/mrc.2064
  • 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 DOI: 10.1002/mrc.2064
  • 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 DOI: 10.1002/mrc.2064
  • Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain … DOI: 10.1002/jhet.5570430124
  • The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes
  • Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
  • Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
  • Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
  • Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease
  • Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease
  • Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease
  • Chemical Structures
  • Chemical Structures
  • Chemical Structures
  • Automated structure verification based on 1H NMR prediction
  • Automated structure verification based on 1H NMR prediction
  • Automated structure verification based on 1H NMR prediction
  • Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy
  • Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy
  • Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy
  • … of relative stereochemistry and 3D models of complex organic molecules from 2D NMR … DOI: 10.1016/j.tet.2005.08.022
  • Software for interactive curve resolution using SIMPLISMA
  • Long-range 1H-15N heteronuclear shift correlation DOI: 10.1016/S0066-4103(04)55001-9
  • Long-range 1 H–15 N 2D NMR methods DOI: 10.1016/S0066-4103(04)55001-9
  • Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing
  • Practical interpretation of P-31 NMR spectra and computer assisted structure verification
  • Identifying residues in natural organic matter through spectral prediction and pattern … DOI: 10.1002/mrc.1308
  • Automated structure elucidation of two unexpected products in a reaction of an α, β- … DOI: 10.1002/mrc.1396
  • Addendum to Using neural networks for 13C NMR chemical shift predictio comparison with …
  • … structure elucidation-the benefits of a symbiotic relationship between the spectroscopist …
  • Computer-assisted structure elucidation of natural products with limited 2D NMR data: … DOI: 10.1002/mrc.1187
  • Applications and Advances in Cryogenic NMR Probes and Computer-Assisted Structure …
  • … -temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3 [ … DOI: 10.1002/mrc.955
  • Identification of degradants of a complex alkaloid using NMR cryptoprobe technology and …
  • Applications of computer software for the interpretation and management of mass …
  • Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data
  • A new approach to automated first-order multiplet analysis DOI: 10.1002/mrc.1014
  • An integrated desktop mass spectrometry processing and molecular structure management …
  • An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations DOI: 10.1007/s002160100757
  • Recent advances in NMR prediction and automated structure elucidation software
  • Photographic emulsion having an improved speed, photographic element containing said …
  • Improved baseline recognition and modeling of FT NMR spectra DOI: 10.1006/jmre.2000.2121
  • The need for systematic naming software tools for exchange of chemical information DOI: 10.3390/40900255
  • Developments in NMR Chemical Shift Prediction and Utilization of User Databases to Improve …
  • Web-based information management system DOI: 10.1016/S0165-9936(97)00046-0
  • Reverse micelle to sponge phase transition DOI: 10.1063/1.473747
  • Microstructure analysis at the percolation threshold in reverse microemulsions DOI: 10.1016/S0927-7757(96)03967-2
  • Cosurfactant facilitated transport in reverse microemulsions
  • Self-diffusion near the percolation threshold in reverse microemulsions
  • Process for the manufacture of dihydropyrimidines
  • Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations
  • Dynamic Properties of Interfaces & Association Structures
  • Substituent-induced chemical shifts of aromatic carbon centres in a series of non- … DOI: 10.1002/mrc.1260331208
  • A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical … DOI: 10.1021/jo00125a066
  • Analysis of the 13C and 1H spectra of mixtures of benzylidene derivatives DOI: 10.1002/mrc.1260320812
  • … (acrylamide-co-allyl 2-acetamido-2-deoxy-D-glucopyranoside) glycopolymers from 13 C NMR … DOI: 10.1139/v93-249
  • Global and internal molecular dynamics of poly (acrylamide-co-allyl 2-acetamido-2-deoxy- … DOI: 10.1139/v93-249
  • Cosurfactant-induced electron transfer in highly resistive microemulsions DOI: 10.1021/la00035a009
  • 2D Hetero and Homonuclear NMR Study of AK^+ Competitive Fluorescent Inhibitor of the H …
  • Thermolysis of 2-benzylidenebenzocyclobutenols DOI: 10.1021/jo00050a038
  • Exchange processes in diselenium and selenium-sulfur dihalides, Se 2 X 2  and SeSX … DOI: 10.1021/ic00048a018
  • Exchange processes in diselenium and selenium-sulfur dihalides, Se2X2 and SeSX2 (X = Br, Cl). A 77Se 2D-EXSY study
  • EPR studies of chromium tungsten carbonyl sulfur dimer, S 2-, radicals (M= …
  • EPR spectra of dichloro (pentamethylcyclopentadienyl) bis (trimethylphosphine) molybdenum …
  • EPR spectra in γ-irradiated PPN+ HFeW (CO) 9-crystals NRCC No. 32321 DOI: 10.1002/mrc.1260290512
  • Electron Paramagnetic Resonance Study of Isolated Pairs in Mþ18-Crown-6 TCNQ–
  • Electron paramagnetic resonance studies of radical pairs  2 (M= Cr, MO, …
  • Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered … DOI: 10.1021/ja00002a023
  • Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupling … DOI: 10.1021/ic00025a036
  • Carbon-13 NMR relaxation study of the overall and internal motions in compounds … DOI: 10.1002/mrc.1260290314
  • An x-ray crystallographic and single-crystal EPR investigation of the cationic, iron-centered … DOI: 10.1021/ja00026a019
  • 1H and 13C chemical shift assignments of para-substituted aryl 2-acetamido-2-deoxy-β-D- … DOI: 10.1002/mrc.1260290817
  • The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice …
  • Single-crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene) 2 + 2 ][C3(C(CN)2) - 3 ]2
  • Isolated free-radical pairs in Rb+  18-crown-6 TCNQ− single crystals(TCNQ= … DOI: 10.1039/c39900000439
  • ESR spectrum of the diiron octacarbonyl (Fe2 (CO) 8-) radical trapped in single crystals of … DOI: 10.1021/om00117a027
  • EPR studies of M (CO) 5-radicals (M= chromium, molybdenum, tungsten) trapped in single …
  • Electron paramagnetic resonance study of the –radical anion trapped …
  • Single-crystal electron-spin resonance study of the 4-phenyl-1, 2, 3, 5-dithiadiazolyl … DOI: 10.1002/mrc.1260271210
  • Structure Elucidator: a versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments
  • Structure elucidation from 2D NMR spectra using the StrucEluc expert system: detection and removal of contradictions in the data
  • Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems
  • RSC News - Linking the Web for Chemists
  • Practical Interpretation of P-31 NMR Spectra and Computer-Assisted Structure Verification
  • Improved Baseline Correction of FT NMR Spectra
  • Fuzzy structure generation: a new efficient tool for Computer-Aided Structure Elucidation (CASE) DOI: 10.1021/ci600528g
  • Detection and removal of contradictions in the 2D NMR data during structure elucidation by …
  • Are deterministic expert systems for computer-assisted structure elucidation obsolete? DOI: 10.1021/ci050469j
  • Applications of 15 N NMR in alkaloid chemistry
  • “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies
  • In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples
  • The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products
  • Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis
  • Case studies in characterising metabolic similarity in read-across through the use of In vitro, In silico and analytical data
  • A comparison of three liquid chromatography (LC) retention time prediction models
  • A bibliometric review of drug repurposing
  • NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
  • Rapid experimental measurements of physicochemical properties to inform models and testing
  • A Chemical Category-Based Prioritization Approach for Selecting 75 Per- and Polyfluoroalkyl Substances (PFAS) for Tiered Toxicity and Toxicokinetic Testing
  • Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag
  • CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity
  • The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency
  • Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns
  • EPA’s DSSTox Database: History of development of a curated chemistry resource supporting computational toxicology research
  • Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance
  • A flexible web-interface for integrating multiple data streams in support of risk prioritization of environmental chemicals
  • Accessing information for chemicals in hydraulic fracturing fluids using the US EPA CompTox Chemistry Dashboard
  • A Qualitative Modeling Approach for Whole Genome Prediction Using High-Throughput Toxicogenomics Data and Pathway-Based Validation
  • Bibliometric overview of drug repurposing using PubMed
  • Applying chemical space analysis to select compounds for targeted in vitro methods
  • Adding complex expert knowledge into chemical databases: Transforming surfactants in wastewater
  • Automated workflows for data curation and standardization of chemical structures for QSAR modeling
  • Automated structure annotation and curation for MassBank: Potential and pitfalls
  • Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis
  • ACD/Structure Elucidator: 20 Years in the History of Development
  • ELIXIR and Toxicology: a community in development [version 1; peer review: 1 approved, 1 approved with reservations]
  • Suspect Screening Analysis of Chemicals in Consumer Products
  • OPERA models for predicting physicochemical properties and environmental fate endpoints
  • Revisiting Five Years of CASMI Contests with EPA Identification Tools
  • Development of a Flame Retardant and an Organohalogen Flame Retardant Chemical Inventory
  • The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology
  • A harmonized chemical monitoring database for support of exposure assessments
  • Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard
  • EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings
  • Computational Tools for ADMET Profiling
  • Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports
  • Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data
  • Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
  • Assessing the external exposome of South African children using wearable passive samplers and high-resolution mass spectrometry
  • Chemical Characterization of Recycled Consumer Products Using Suspect Screening Analysis
  • Predicting molecular initiating events using chemical target annotations and gene expression
  • FluoroMatch 2.0—making automated and comprehensive non-targeted PFAS annotation a reality
  • Assessing the External Exposome Using Wearable Passive Samplers and High-Resolution Mass Spectrometry among South African Children Participating in the VHEMBE Study
  • Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges
  • Centralized resource for chemicals from the human volatilome in an interactive open-sourced database
  • Open-source QSAR models for pKa prediction using multiple machine learning approaches
  • Using the US EPA CompTox Chemicals Dashboard to interpret targeted and non-targeted GC–MS analyses from human breath and other biological media
  • Bioactivity profiling of per- and polyfluoroalkyl substances (PFAS) identifies potential toxicity pathways related to molecular structure
  • Sourcing data on chemical properties and hazard data from the US-EPA CompTox Chemicals Dashboard: A practical guide for human risk assessment
  • The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
  • Abstract Sifter: a comprehensive front-end system to PubMed [version 1; referees: awaiting peer review]
  • Pathway analysis and mode-of-action prediction based on computational modeling of high-throughput toxicogenomics
  • Evaluation of three retention time prediction models: 1) logP, 2) ACD/ChromGenius, and 3) a quantitative structure retention relationship model
  • Structure identification by mass spectrometry non-targeted analysis using the US EPA's CompTox Chemistry Dashboard
  • Bringing it all together: A web-based database for chemical and biological data to support environmental toxicology
  • Chemistry Validation and Standardization Platform Version 2.0
  • New developments in delivering public access to data from the National Center for Computational Toxicology at the EPA
  • Suspect screening and non-targeted analysis of drinking water using point-of-use filters
  • Covariance NMR
  • OPERA: A free and open source QSAR tool for predicting physicochemical properties and environmental fate endpoints
  • Literature-based cheminformatics for research in chemical toxicity
  • Curating and sharing structures and spectra for the environmental community
  • Covariance NMR
  • Identifying and prioritizing chemicals for evaluation of potential endocrine bioactivity and exposure
  • Drug repurposing: A bibliometric analysis by text-mining PubMed
  • Curating "suspect lists" for international non-target screening efforts
  • Overview of open resources to support automated structure verification and elucidation
  • Delivering an informational hub for data at the National Center for Computational Toxicology
  • Evaluating opportunities for advancing the use of alternative methods in risk assessment through the development of fit-for-purpose in vitro assays
  • Sharing chemical structures: Workflows, demonstrations, and discussion
  • Predicting in vivo effect levels for repeat-dose systemic toxicity using chemical, biological, kinetic and study covariates
  • Free online access to experimental and predicted chemical properties through the EPA's CompTox Chemistry Dashboard
  • Identifying known unknowns: A comparison between ChemSpider and the US EPA's CompTox Dashboard
  • EPA CompTox chemistry dashboard: An online resource for environmental chemists
  • Evaluating suspect screening and non-targeted analysis approaches using a collaborative research trial at the US EPA
  • Deep learning methods applied to physicochemical and toxicological endpoints
  • EPA CompTox Chemistry Dashboard and underpinning software architecture
  • Applications of the web-based CompTox Chemistry Dashboard to support emerging contaminants in the Superfund Program
  • US EPA CompTox Chemistry Dashboard as a source of data to fill data gaps for chemical sources of risk
  • EPA Comptox Chemistry Dashboard: Web-based data integration hub for environmental chemistry and toxicology data
  • Benefits of making data from the EPA National Center for Computational Toxicology available for reuse
  • Five years of helping chemists to create an online presence using freely available resources
  • Development of a tool for systematic integration of traditional and new approach methods for prioritizing chemical lists
  • Freely available online tools for communicating chemistry through social media
  • Implementation of a web-based workflow for evaluation of chemical risks in the Superfund program
  • Prediction of pKa from chemical structure using free and open-source tools
  • Virtual screening of chemicals for endocrine disrupting activity: Case studies of the estrogen and androgen receptors
  • Using the US EPA's CompTox Chemistry Dashboard for structure identification and non-targeted analyses
  • Rapid collection of experimental physicochemical property data to inform various models and testing methods
  • Sharing chemical structures with peer-reviewed publications. Are we there yet?
  • High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling
  • WebTEST (Web-services toxicity estimation software tool)
  • Integration of Markush structures into EPA's DSSTox database to represent and enumerate UVCB substances
  • Exposome-Scale Investigations Guided by Global Metabolomics, Pathway Analysis, and Cognitive Computing.
  • Exposing the Exposome with Global Metabolomics and Cognitive Computing
  • The Future of Chemical Information Is Now
  • Chapter 3 Nuclear Magnetic Resonance Experiments Applicable to the Elucidation and Characterization of Nitrogenous Natural Products: 1 H– 15 N Heteronuclear Shift Correlation Methods
  • Open Science for Identifying “Known Unknown” Chemicals
  • The new alchemy: Online networking, data sharing and research activity distribution tools for scientists
  • Nuclear Magnetic Resonance Experiments Applicable to the Elucidation and Characterization of Nitrogenous Natural Products: H-1-N-15 Heteronuclear Shift Correlation Methods
  • Expansion of DSSTox: Leveraging public data to create a semantic cheminformatics resource with quality annotations for support of US EPA applications
  • Delivering the benefits of chemical-biological integration in computational toxicology at the EPA
  • EPA online prediction physicochemical prediction platform to support environmental scientists
  • EPA iCSS Chemistry dashboard to support compound identification using high resolution mass spectrometry data
  • Future Approaches for Data Processing
  • Application of Computer-assisted Structure Elucidation (CASE) Methods and NMR Prediction to Natural Products
  • H-1-NMR Spectroscopy: The Method of Choice for the Dereplication of Natural Product Extracts
  • Twenty five years in cheminformatics: A career path through a diverse series of roles and responsibilities
  • Using semi-automated curation workflows to collect, organize, and curate the data and models necessary to support the EPA CompTox chemical dashboard
  • Using the US EPA's CompTox Dashboard to support identification and screening of emerging organic contaminants in the environment
  • Tiered approach for integrating exposure and dosimetry with in vitro dose-response data in the modern risk assessment paradigm
  • Open workflow to generate MS-Ready structures and improve non-targeted mass spectrometry
  • Mobilizing EPA's Comptox Chemistry Dashboard data on mobile devices
  • Need and benefits for structure standardization to facilitate integration and connectivity between government databases
  • Screening of a large number of trace organic compounds in drinking water using point-of-use filters and suspect screening analysis
  • Standardizing a standard? Identification and comparison of chemicals in standard reference materials using non-targeted analysis of organic molecules by high-resolution mass spectrometry
  • An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling
  • Predicting Organ Toxicity Using in Vitro Bioactivity Data and Chemical Structure
  • Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA
  • Reaction: How Fuzzy Are the Lines between Academia and Industry?
  • Increasing the reach and impact of your publications
  • Structure elucidation from 2D NMR spectra using the StrucEluc expert system: detection and removal of contradictions in the data.
  • Structure identification for non-targeted analytical chemistry using the US EPA's CompTox chemistry dashboard
  • Small-molecule Bioactivity Databases
  • When just knowing isn't enough: Turning unknowns into quantitative knowns in non-targeted analyses
  • Increasing the Adoption of Advanced Techniques for the Structure Elucidation of Natural Products
  • Data aggregation, curation and modeling approaches to deliver prediction models to support computational toxicology at the EPA
  • Use of chemotypes for profiling and exploring the ToxCast chemical-assay landscape
  • Supporting read-across predictions of chemical toxicity using high-throughput text-mining
  • OPERA: A QSAR tool for physicochemical properties and environmental fate predictions
  • Public access to environmental chemistry data via the EPA CompTox Chemistry Dashboard
  • Using the Structured Product Labeling format to index versatile chemical data
  • CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
  • Mass-spectrometry based structure identification of "known-unknowns" using the EPA's CompTox dashboard
  • Real-time prediction of physicochemical and toxicological endpoints using the web-based CompTox Chemistry Dashboard
  • Integrating non-targeted analysis research with high-throughput chemical screening programs at the US EPA
  • Markush enumeration to manage, mesh and manipulate substances of unknown or variable composition
  • Open chemistry registry and mapping platform based on open source cheminformatics toolkits
  • Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals
  • Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis
  • Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring
  • Open drug discovery for the Zika virus [version 1; referees: awaiting peer review]
  • Text-mining strategies to support computational research in chemical toxicity
  • The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS
  • Big Data and Chemical Education
  • ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
  • An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling$
  • Mobile Apps for Green Chemistry
  • How the availability of online data and datasets can underpin a platform of connected data
  • Reliable structure characterization and elucidation: Finding and confirming the truth
  • Driving needs for analytical data exchange standards and the potential impacts on the chemical sciences
  • ChAMP, the Chemical Analysis Metadata Platform: Bringing analytical chemistry to the semantic web
  • Computer-Based Structure Elucidation from Spectral Data The Art of Solving Problems Preface
  • Chemistry And The Internet
  • Online QSAR prediction platform to support the environmental sciences
  • Investigating impact metrics for performance for the US-EPA National Center for Computational Toxicology
  • Contributions of Jean-Claude Bradley to the vision and execution of Open Notebook Science
  • Applications of cheminformatics to the diverse world of natural products
  • Providing access to a million NMR spectra via the web
  • Building a standard for standards: The ChAMP project
  • Applications of H-1-N-15 LongRange Heteronuclear Shift Correlation and N-15 NMR in Alkaloid Chemistry
  • Predicting Hepatotoxicity Using ToxCast in Vitro Bioactivity and Chemical Structure
  • Importance of data standards for large scale data integration in chemistry
  • In Silico Study of In Vitro GPCR Assays by QSAR Modeling
  • Cheminformatics OLCC
  • Give me kudos for taking responsibility for self-marketing my scientific publications and increase impact
  • Influence of data curation on QSAR Modeling- examining issues of quality versus quantity of data
  • Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data
  • Integrated Model of Chemical Perturbations of a Biological Pathway Using 18 In Vitro High-Throughput Screening Assays for the Estrogen Receptor
  • Structure identification using high resolution mass spectrometry data and the EPA's chemistry dashboard

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