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Antony Williams, PhD's Publications

Vice President, Strategic Development, Royal Society of Chemistry
Wake Forest, North Carolina, United States

Research field: Chemistry
Semantic Web for Chemistry
Cheminformatics
Spectroscopy
Analytical Data Processing
Nuclear Magnetic processing
Systematic Nomenclature
Book (4) | Book Section (10) | Journal Article (109) | Web Page (5)

Journal Article

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Sean Ekins, Antony J Williams, Matthew D Krasowski, Joel S Freundlich (2011) In silico repositioning of approved drugs for rare and neglected diseases., 298-310. In Drug discovery today 16 (7-8).
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Antony J. Williams, Harry E. Pence (2011) Smart Phones, a Powerful Tool in the Chemistry Classroom, 110414085023061. In Journal of Chemical Education 88 (6).
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Kristina M Hettne, Antony J Williams, Erik M van Mulligen, Jos Kleinjans, Valery Tkachenko, Jan A Kors (2010) Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining., 3. In Journal of cheminformatics 2 (1).
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Jean-Claude Bradley, Rajarshi Guha, Andrew Lang, Pierre Lindenbaum, Cameron Neylon, Antony Williams, Egon Willighagen (2010) Beautifying Data in the Real World. In Nature Precedings.
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Harry E. Pence, Antony Williams (2010) ChemSpider: An Online Chemical Information Resource. In Journal of Chemical Education.
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Mikhail Elyashberg, Kirill Blinov, Yegor Smurnyy, Tatiana Churanova, Antony Williams (2010) Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators?, 219-229. In Magnetic resonance in chemistry : MRC 48 (3).
Sean Ekins, Antony J. Williams (2010) Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs, 325. In MedChemComm 1 (5).
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Sean Ekins, Antony J. Williams (2010) Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development, 13. In Lab on a Chip 10 (1).
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Mikhail Elyashberg, Antony J Williams, Kirill Blinov (2010) Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems., 1296-328. In Natural product reports 27 (9).
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Sean Ekins and Antony Williams (2010) When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold?, 812-815. In Drug Discovery Today, 15 (19-20).
M Elyashberg, K Blinov, A Williams (2009) A systematic approach for the generation and verification of structural hypotheses. In Magnetic Resonance in Chemistry.
M Elyashberg, K Blinov, S Molodtsov (2009) Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's …. In Journal of Cheminformatics.
KA Blinov, YD Smurnyy, TS Churanova (2009) Development of a fast and accurate method of 13C NMR chemical shift prediction. In Chemometrics and Intelligent Laboratory Systems.
Chris Lipinski, Antony Williams, Alex Tropsha and Sean Ekins Valery Tkachenko (2009) Free online resources enabling crowd-sourced drug discovery, 33-39. In Drug Discovery World.
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Mikhail E Elyashberg, Kirill A Blinov, Antony J Williams (2009) The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry., 333-41. In Magnetic resonance in chemistry : MRC 47 (4).
Jean-Claude Bradley, Robert J Lancashire, Andrew Sid Lang, Antony J Williams (2009) The Spectral Game: leveraging Open Data and crowdsourcing for education, 9. In Journal of Cheminformatics 1 (1).
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ME Elyashberg, KA Blinov, AJ Williams (2009) … NMR chemical shift prediction as a filter for determining possible relative stereochemistry. In Magnetic Resonance in Chemistry.
Antony J Williams (2008) A perspective of publicly accessible/open-access chemistry databases., 495-501. In Drug discovery today 13 (11-12).
A J Williams, M E Elyashberg, K A Blinov, D C Lankin, G E Martin, W F Reynolds, J A Porco, C A Singleton, S Su (2008) Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol., 581-8. In Journal of natural products 71 (4).
JC Bradley, K Owens, A Williams (2008) Chemistry Crowdsourcing and Open Notebook Science.
AJ Williams (2008) ChemSpider and its demanding web: Building a structure centric community for chemists. In Chem. Int..
Antony J Williams (2008) Internet-based tools for communication and collaboration in chemistry., 502-6. In Drug discovery today 13 (11-12).
Gary E Martin, Bruce D Hilton, Kirill A Blinov, Antony J Williams (2008) Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts., 997-1002. In Magnetic resonance in chemistry : MRC 46 (11).
JC Bradley, KB Mirza, K Owens, T Osborne (2008) Optimization of the Ugi reaction using parallel synthesis and automated liquid handling. In Journal of visualized experiments: JoVE.
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K A Blinov, Y D Smurnyy, M E Elyashberg, T S Churanova, M Kvasha, C Steinbeck, B A Lefebvre, A J Williams (2008) Performance validation of neural network based (13)c NMR prediction using a publicly available data source., 550-5. In Journal of chemical information and modeling 48 (3).
Anthony J Williams (2008) Public chemical compound databases., 393-404. In Current opinion in drug discovery & development 11 (3).
Yegor D Smurnyy, Kirill A Blinov, Tatiana S Churanova, Mikhail E Elyashberg, Antony J Williams (2008) Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches., 128-34. In Journal of chemical information and modeling 48 (1).
Gary E. Martin, Bruce D. Hilton, Kirill A. Blinov, Antony J. Williams (2008) 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, 1109-1113. In Journal of Heterocyclic Chemistry 45 (4).
Gary E Martin, Bruce D Hilton, Kirill A Blinov, Antony J Williams (2008) Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra., 138-43. In Magnetic resonance in chemistry : MRC 46 (2).
ME Elyashberg, AJ Williams, GE Martin (2008) … -assisted structure verification and elucidation tools in NMR-based structure elucidation. In Progress in Nuclear Magnetic Resonance ….
Gary E Martin, Bruce D Hilton, Kirill A Blinov, Antony J Williams (2007) (13)C-(15)N correlation via unsymmetrical indirect covariance NMR: application to vinblastine., 1966-70. In Journal of natural products 70 (12).
Gary E. Martin, Bruce D. Hilton, Patrick A. Irish, Kirill A. Blinov, Antony J. Williams (2007) 13 C- 15 N Connectivity networks via unsymmetrical indirect covariance processing of 1 H- 13 C HSQC and 1 H- 15 N IMPEACH spectra, 1219-1222. In Journal of Heterocyclic Chemistry 44 (5).
Gary E Martin, Bruce D Hilton, Patrick A Irish, Kirill A Blinov, Antony J Williams (2007) 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., 883-8. In Magnetic resonance in chemistry : MRC 45 (10).
Sergey S Golotvin, Eugene Vodopianov, Rostislav Pol, Brent A Lefebvre, Antony J Williams, Randy D Rutkowske, Timothy D Spitzer (2007) Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra., 803-13. In Magnetic resonance in chemistry : MRC 45 (10).
(2007) COMMUNICATIONS-13C-15N Connectivity Networks via Unsymmetrical Indirect …. In Magnetic Resonance in Chemistry.
(2007) Major Structural Components in Freshwater Dissolved Organic Matter. In Environmental Science & Technology.
Kirill A Blinov, Antony J Williams, Bruce D Hilton, Patrick A Irish, Gary E Martin (2007) The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data., 544-6. In Magnetic resonance in chemistry : MRC 45 (7).
Gary E Martin, Bruce D Hilton, Patrick A Irish, Kirill A Blinov, Antony J Williams (2007) Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra., 1393-6. In Journal of natural products 70 (9).
Gary E Martin, Patrick A Irish, Bruce D Hilton, Kirill A Blinov, Antony J Williams (2007) Utilizing unsymmetrical indirect covariance processing to define 15N- 13C connectivity networks., 624-7. In Magnetic resonance in chemistry : MRC 45 (8).
Andre J Simpson, Buuan Lam, Miriam L Diamond, D James Donaldson, Brent A Lefebvre, Arvin Q Moser, Antony J Williams, Nicolay I Larin, Mikhail P Kvasha (2006) Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy., 142-52. In Chemosphere 63 (1).
Sergey S Golotvin, Eugene Vodopianov, Brent A Lefebvre, Antony J Williams, Timothy D Spitzer (2006) Automated structure verification based on 1H NMR prediction., 524-38. In Magnetic resonance in chemistry : MRC 44 (5).
Gilbert M Rishton, Kristen LaBonte, Antony J Williams, Karim Kassam, Eduard Kolovanov (2006) 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., 303-13. In Current opinion in drug discovery & development 9 (3).
Kirill A Blinov, Nicolay I Larin, Antony J Williams, Mark Zell, Gary E Martin (2006) Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data., 107-9. In Magnetic resonance in chemistry : MRC 44 (2).
André J Simpson, Myrna J Simpson, William L Kingery, Brent A Lefebvre, Arvin Moser, Antony J Williams, Mikhail Kvasha, Brian P Kelleher (2006) The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes., 4498-503. In Langmuir : the ACS journal of surfaces and colloids 22 (10).
KA Blinov, NI Larin, AJ Williams, KA Mills (2006) Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain …. In Journal of Heterocyclic Chemistry.
Kirill A Blinov, Nicolay I Larin, Mikhail P Kvasha, Arvin Moser, Antony J Williams, Gary E Martin (2005) Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing., 999-1007. In Magnetic resonance in chemistry : MRC 43 (12).
GE Martin, AJ Williams (2005) Long-range 1 H–15 N 2D NMR methods. In Annual Reports on NMR Spectroscopy.
(2005) … of relative stereochemistry and 3D models of complex organic molecules from 2D NMR …. In Tetrahedron.
J Meiler, B Lefebvre, A Williams, M Hachey (2004) Addendum to Using neural networks for 13C NMR chemical shift predictio comparison with …. In Journal of Magnetic Resonance.
GJ Sharman, IC Jones, MP Parnell (2004) Automated structure elucidation of two unexpected products in a reaction of an α, β- …. In Magnetic Resonance in Chemistry.
(2004) Identifying residues in natural organic matter through spectral prediction and pattern …. In Magnetic Resonance in Chemistry.
LD Quin, AJ Williams (2004) Practical interpretation of P-31 NMR spectra and computer assisted structure verification.
(2003) Applications and Advances in Cryogenic NMR Probes and Computer-Assisted Structure …. In Ann. Magn. Reson.
Gary E Martin, David J Russell, Antony J Williams (2003) Applications and Advances in Cryogenic NMR Probes and Computer-Assisted Structure Elucidation, 1-31. In Small.
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(2003) Computer-assisted structure elucidation of natural products with limited 2D NMR data: …. In Magnetic Resonance in Chemistry.
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(2003) … structure elucidation-the benefits of a symbiotic relationship between the spectroscopist …. In Journal of Heterocyclic Chemistry.
S Golotvin, E Vodopianov, A Williams (2002) A new approach to automated first-order multiplet analysis. In Magnetic Resonance in Chemistry.
Mikhail E Elyashberg, Kirill A Blinov, Antony J Williams, Eduard R Martirosian, Sergey G Molodtsov (2002) Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data., 693-703. In Journal of natural products 65 (5).
A Williams (2002) Applications of computer software for the interpretation and management of mass …. In Current topics in medicinal chemistry.
(2002) Identification of degradants of a complex alkaloid using NMR cryptoprobe technology and …. In Structure Elucidator. J. Heterocycl. Chem.
DG Gillies, LH Sutcliffe, AJ Williams (2002) … -temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3 [ …. In Magnetic Resonance in Chemistry.
K A Blinov, M E Elyashberg, S G Molodtsov, A J Williams, E R Martirosian (2001) An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations., 709-14. In Fresenius' journal of analytical chemistry 369 (7-8).
A Williams, MS Lee, V Lashin (2001) An integrated desktop mass spectrometry processing and molecular structure management …. In Spectroscopy.
S Golotvin, A Williams (2000) Improved baseline recognition and modeling of FT NMR spectra. In Journal of Magnetic Resonance.
SA Godleski, DA Dickinson, AJ Williams (2000) Photographic emulsion having an improved speed, photographic element containing said …. In US Patent 6,040,129.
A Williams (2000) Recent advances in NMR prediction and automated structure elucidation software. In Current Opinion in Drug Discovery and Development.
AJ Williams, V Shilay, D Mityushev (1998) Developments in NMR Chemical Shift Prediction and Utilization of User Databases to Improve …. In Papers of the American Chemical Society.
J Texter, B Antalek, E Garcia, AJ Williams (1997) Cosurfactant facilitated transport in reverse microemulsions. In Progress in Colloid and Polymer Science.
B Antalek, AJ Williams, J Texter, Y Feldman (1997) Microstructure analysis at the percolation threshold in reverse microemulsions. In Colloids and Surfaces A: Physicochemical and ….
J Texter, B Antalek, AJ Williams (1997) Reverse micelle to sponge phase transition. In The Journal of Chemical Physics.
D Brown, A Williams, D McLaughlin (1997) Web-based information management system. In Trends in Analytical Chemistry.
R Lok, RE Leone, AJ Williams (1996) Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations. In J. Org. Chem.
R Lok, AJ Williams (1996) Process for the manufacture of dihydropyrimidines. In US Patent 5,576,432.
B Antalek, AJ Williams, J Texter (1996) Self-diffusion near the percolation threshold in reverse microemulsions., R5913-R5916. In Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics 54 (6).
MR Detty, DN Young, AJ Williams (1995) A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical …. In The Journal of Organic Chemistry.
R Roy, FD Tropper, AJ Williams (1995) Substituent-induced chemical shifts of aromatic carbon centres in a series of non- …. In Magnetic Resonance in Chemistry.
JC Bradley, AJ Williams (1994) Analysis of the 13C and 1H spectra of mixtures of benzylidene derivatives. In Magnetic Resonance in Chemistry.
LA Denys, AJ Williams, G Sachs (1993) 2D Hetero and Homonuclear NMR Study of AK^+ Competitive Fluorescent Inhibitor of the H …. In BULLETIN OF MAGNETIC RESONANCE.
(1993) Cosurfactant-induced electron transfer in highly resistive microemulsions. In Langmuir.
R Roy, FD Tropper, AJ Williams, JR Brisson (1993) Global and internal molecular dynamics of poly (acrylamide-co-allyl 2-acetamido-2-deoxy- …. In Canadian Journal of Chemistry.
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R Roy, FD Tropper, AJ Williams, JR Brisson (1993) … (acrylamide-co-allyl 2-acetamido-2-deoxy-D-glucopyranoside) glycopolymers from 13 C NMR …. In Canadian Journal of Chemistry.
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J Milne, AJ Williams (1992) Exchange processes in diselenium and selenium-sulfur dihalides, Se 2 X 2  and SeSX …. In Inorganic chemistry(Print).
JC Bradley, T Durst, AJ Williams (1992) Thermolysis of 2-benzylidenebenzocyclobutenols. In The Journal of Organic Chemistry.
R Roy, FD Tropper, AJ Williams (1991) 1H and 13C chemical shift assignments of para-substituted aryl 2-acetamido-2-deoxy-β-D- …. In Magnetic Resonance in Chemistry.
(1991) An x-ray crystallographic and single-crystal EPR investigation of the cationic, iron-centered …. In Journal of the American Chemical Society.
(1991) Carbon-13 NMR relaxation study of the overall and internal motions in compounds …. In Magnetic Resonance in Chemistry.
R Duchateau, AJ Williams, S Gambarotta (1991) Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupling …. In Inorganic Chemistry.
S Fortier, MC Baird, KF Preston, JR Morton (1991) Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered …. In Journal of the American Chemical Society.
(1991) Electron paramagnetic resonance studies of radical pairs  2 (M= Cr, MO, …. In Journal of the Chemical Society. Faraday transactions.
(1991) Electron Paramagnetic Resonance Study of Isolated Pairs in Mþ18-Crown-6 TCNQ–. In J. Chem. Soc., Faraday Trans.
(1991) EPR spectra in γ-irradiated PPN+ HFeW (CO) 9-crystals NRCC No. 32321.. In Magnetic Resonance in Chemistry.
(1991) EPR spectra of dichloro (pentamethylcyclopentadienyl) bis (trimethylphosphine) molybdenum …. In Inorganic Chemistry.
(1991) EPR studies of chromium tungsten carbonyl sulfur dimer, S 2-, radicals (M= …. In Organometallics.
(1990) Electron paramagnetic resonance study of the –radical anion trapped …. In Journal of the Chemical Society, Dalton Transactions.
(1990) EPR studies of M (CO) 5-radicals (M= chromium, molybdenum, tungsten) trapped in single …. In Organometallics.
PJ Krusic, JR Morton, KF Preston (1990) ESR spectrum of the diiron octacarbonyl (Fe2 (CO) 8-) radical trapped in single crystals of …. In Organometallics.
(1990) Isolated free-radical pairs in Rb+  18-crown-6 TCNQ− single crystals(TCNQ= …. In Journal of the Chemical Society. Chemical ….
(1990) Single-crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene)<sup>2 + </sup><sub>2</sub>][C3(C(CN)2)<sup> - </sup><sub>3</sub>]2. In The Journal of Chemical Physics.
DG Gillies, SJ Matthews, LH Sutcliffe (1990) The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice …. In J. Magn. Reson.
(1989) Single-crystal electron-spin resonance study of the 4-phenyl-1, 2, 3, 5-dithiadiazolyl …. In Magnetic Resonance in Chemistry.
GE Martin, M Solntseva, AJ Williams Applications of 15 N NMR in alkaloid chemistry. In Modern Alkaloids.
Mikhail E Elyashberg, Kirill A Blinov, Antony J Williams, Sergey G Molodtsov, Gary E Martin Are deterministic expert systems for computer-assisted structure elucidation obsolete?, 1643-56. In Journal of chemical information and modeling 46 (4).
Detection and removal of contradictions in the 2D NMR data during structure elucidation by …. In J. Chem. Inf. Comput. Sci.
Kirill A. Blinov, Yegor D. Smurnyy, Tatiana S. Churanova, Mikhail E. Elyashberg, Antony J. Williams Development of a fast and accurate method of 13C NMR chemical shift prediction.
Mikhail E Elyashberg, Kirill A Blinov, Sergey G Molodtsov, Antony J Williams, Gary E Martin Fuzzy structure generation: a new efficient tool for Computer-Aided Structure Elucidation (CASE)., 1053-66. In Journal of chemical information and modeling 47 (3).
S Golotvin, A Williams Improved Baseline Correction of FT NMR Spectra. In Advanced Chemistry Development, NMR Newsletter ….
Sergey G Molodtsov, Mikhail E Elyashberg, Kirill A Blinov, Antony J Williams, Eduard E Martirosian, Gary E Martin, Brent Lefebvre Structure elucidation from 2D NMR spectra using the StrucEluc expert system: detection and removal of contradictions in the data., 1737-51. In Journal of chemical information and computer sciences 44 (5).
Mikhail E Elyashberg, Kirill A Blinov, Antony J Williams, Sergey G Molodtsov, Gary E Martin, Eduard R Martirosian Structure Elucidator: a versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments., 771-92. In Journal of chemical information and computer sciences 44 (3).
… structure elucidation utilizing proton-proton, carbon-proton and nitrogen-hydrogen 2D NMR …. In Fresenius J. Anal. Chem. v369.
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