Antony Williams

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