Antony Williams

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

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 2016

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