The use of NMR to study sodium dodecyl sulfate-gelatin interactions DD Miller, W Lenhart, BJ Antalek, AJ Williams, JM Hewitt Langmuir 10 (1), 68-71 53 1994 Internet-based tools for communication and collaboration in chemistry AJ Williams Drug discovery today 13 (11-12), 502-506 45 2008 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 R Duchateau, AJ Williams, S Gambarotta, MY Chiang Inorganic Chemistry 30 (25), 4863–4866 43 1991 Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data ME Elyashberg, KA Blinov, AJ Williams, ER Martirosian, SG Molodtsov Journal of natural products 65 (5), 693-703 42 2002 Structure Elucidator: a versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments ME Elyashberg, KA Blinov, AJ Williams, SG Molodtsov, GE Martin, ER Martirosian Journal of chemical information and computer sciences 44 (3), 771-792 42 2004 Improved baseline recognition and modeling of FT NMR spectra S Golotvin, A Williams Journal of Magnetic Resonance 146 (1), 122-125 40 2000 X-Ray Crystallographic, Single-Crystal EPR, and Theoretical Study of Metal-Centred Radicals of the Type [5C5R5Cr(CO)2L] (R = H, Me; L = CO, tertiary phosphine) S Fortier, MC Baird, KF Preston, JR Morton, T Ziegler, TC Jaeger, WC Watkins ... Journal of American Chemical Society 113 (2), 542–551 39 ∗ 1991 Computer‐assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system KA Blinov, D Carlson, ME Elyashberg, GE Martin, ER Martirosian, S Molodtsov ... Magnetic Resonance in Chemistry 41 (5), 359-372 36 2003 More periodicals ME Elyashberg, AJ Williams, GE Martin Progress in Nuclear Magnetic Resonance Spectroscopy 53 (1-2), 1-104 34 2008 A perspective of publicly accessible/open-access chemistry databases AJ Williams Drug discovery today 13 (11-12), 495-501 32 2008 Long‐range carbon–carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data KA Blinov, NI Larin, AJ Williams, M Zell, GE Martin Magnetic Resonance in Chemistry 44 (2), 107-109 31 2006 The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes AJ Simpson, MJ Simpson, WL Kingery, BA Lefebvre, A Moser, AJ Williams, M ... Langmuir 22 (10), 4498-4503 28 2006 Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing KA Blinov, NI Larin, MP Kvasha, A Moser, AJ Williams, GE Martin Magnetic Resonance in Chemistry 43 (12), 999-1007 28 2005 Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator GE Martin, CE Hadden, DJ Russell, BD Kaluzny, JE Guido, WK Duholke, BA ... Journal of heterocyclic chemistry 39 (6), 1241-1250 28 2002 Major structural components in freshwater dissolved organic matter B Lam, A Baer, M Alaee, B Lefebvre, A Moser, A Williams, AJ Simpson Environmental science & technology 41 (24), 8240-8247 27 2007 Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the equivalent of HSQC‐COSY or HSQC‐TOCSY spectra KA Blinov, NI Larin, AJ Williams, KA Mills, GE Martin Journal of heterocyclic chemistry 43 (1), 163-166 27 2006 An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations KA Blinov, ME Elyashberg, SG Molodtsov, AJ Williams, ER Martirosian Fresenius' journal of analytical chemistry 369 (7), 709-714 26 2001 Microstructure analysis at the percolation threshold in reverse microemulsions B Antalek, AJ Williams, J Texter, Y Feldman, N Garti Colloids and Surfaces A: Physicochemical and Engineering Aspects 128 (1-3), 1-11 25 1997 NMR relaxation studies of internal motions: a comparison between micelles and related systems PJ Bratt, DG Gillies, LH Sutcliffe, AJ Williams Journal of Physical Chemistry 94 (7), 2727-2729 25 1990 Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy AJ Simpson, B Lam, ML Diamond, DJ Donaldson, BA Lefebvre, AQ Moser, AJ ... Chemosphere 63 (1), 142-152 24 2006 Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations R Lok, RE Leone, AJ Williams Journal of Organic Chemistry 61 (10), 3289–3297 23 1996 Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets AJ Simpson, B Lefebvre, A Moser, A Williams, N Larin, M Kvasha, WL Kingery ... Magnetic Resonance in Chemistry 42 (1), 14-22 23 2004 Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer‐assisted structure elucidation and 2D NMR K Blinov, M Elyashberg, ER Martirosian, SG Molodtsov, AJ Williams, AN Tackie ... Magnetic Resonance in Chemistry 41 (8), 577-584 23 2003 Structure elucidation from 2D NMR spectra using the StrucEluc expert system: detection and removal of contradictions in the data SG Molodtsov, ME Elyashberg, KA Blinov, AJ Williams, EE Martirosian, GE ... Journal of chemical information and computer sciences 44 (5), 1737-1751 22 2004 Are deterministic expert systems for computer-assisted structure elucidation obsolete? ME Elyashberg, KA Blinov, AJ Williams, SG Molodtsov, GE Martin Journal of chemical information and modeling 46 (4), 1643-1656 21 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 GM Rishton, K LaBonte, AJ Williams, K Kassam, E Kolovanov Current Opinions Drug Discovery Development 9 (3), 303-13 20 2006 Public chemical compound databases. AJ Williams Current opinion in drug discovery & development 11 (3), 393 19 2008 Utilizing unsymmetrical indirect covariance processing to define 15N 13C connectivity networks GE Martin, PA Irish, BD Hilton, KA Blinov, AJ Williams Magnetic Resonance in Chemistry 45 (8), 624-627 18 2007 The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC‐NOESY data KA Blinov, AJ Williams, BD Hilton, PA Irish, GE Martin Magnetic Resonance in Chemistry 45 (7), 544-546 18 2007 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 JH MacNeil, AC Chiverton, S Fortier, MC Baird, RC Hynes, AJ Williams, KF ... Journal of the American Chemical Society 113 (26), 9834-9842 17 1991 Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra YD Smurnyy, ME Elyashberg, KA Blinov, BA Lefebvre, GE Martin, AJ Williams Tetrahedron 61 (42), 9980-9989 17 2005 Toward More Reliable 13C and 1H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches YD Smurnyy, KA Blinov, TS Churanova, ME Elyashberg, AJ Williams Journal of Chemical Information and Modeling 48 (1), 128-134 17 2008 1H NMR Exchange Reactions in Tellurium (IV) Derivatives with Cleavage of Te-N Bonds MR Detty, AJ Williams, JM Hewitt, M McMillan Organometallics 14 (11), 5258-5262 16 1995 NMR Analysis of Interfacial Structure Transitions Accompanying Electron-Transfer Threshold Transition in Reverse Microemulsions B Antalek, AJ Williams, E Garcia, J Texter Langmuir 10 (12), 4459–4467 15 1994 Cosurfactant-induced electron transfer in highly resistive microemulsions E Garcia, S Song, LE Oppenheimer, B Antalek, AJ Williams, J Texter Langmuir 9 (11), 2782-2785 15 1993 Recent advances in NMR prediction and automated structure elucidation software. A Williams Current opinion in drug discovery & development 3 (3), 298 15 2000 Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development S Ekins, AJ Williams Lab Chip 10 (1), 13-22 15 2009 Fuzzy structure generation: A new efficient tool for computer-aided structure elucidation (CASE) ME Elyashberg, KA Blinov, SG Molodtsov, AJ Williams, GE Martin Journal of chemical information and modeling 47 (3), 1053-1066 14 2007 Automated structure verification based on a combination of 1D 1H NMR and 2D 1H 13C HSQC spectra SS Golotvin, E Vodopianov, R Pol, BA Lefebvre, AJ Williams, RD Rutkowske, TD ... Magnetic Resonance in Chemistry 45 (10), 803-813 14 2007 Free online resources enabling crowd-sourced drug discovery. AJ Williams, V Tkachenko, C Lipinski, A Tropsha, S Ekins Drug Discovery World 13 2009 Using Unsymmetrical Indirect Covariance Processing to Calculate GHSQC-COSY Spectra GE Martin, BD Hilton, PA Irish, KA Blinov, AJ Williams The Journal of Natural Products 70 (9), 1393-1396 13 2007 Development of a fast and accurate method of 13C NMR chemical shift prediction KA Blinov, YD Smurnyy, TS Churanova, ME Elyashberg, AJ Williams Chemometrics and Intelligent Laboratory Systems 97 (1), 91-97 13 2009 Automated structure elucidation—the benefits of a symbiotic relationship between the spectroscopist and the expert system ME Elyashberg, KA Blinov, ER Martirosian, SG Molodtsov, AJ Williams, GE Martin Journal of heterocyclic chemistry 40 (6), 1017-1029 13 2003 Applications of computer software for the interpretation and management of mass spectrometry data in pharmaceutical science A Williams Current Topics in Medicinal Chemistry 2 (1), 99-107 13 2002 Long-range 1H–15N 2D NMR methods GE Martin, AJ Williams Annual Reports on NMR Spectroscopy 55, 1–119 12 2005 Computer‐Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist′ s Dream M Elyashberg, K Blinov, S Molodtsov, Y Smurnyy, AJ Williams, T Churanova Journal of Cheminformatics 1 (3) 11 ∗ 2009 13C− 15N Correlation via Unsymmetrical Indirect Covariance NMR: Application to Vinblastine GE Martin, BD Hilton, KA Blinov, AJ Williams Journal of natural products 70 (12), 1966-1970 11 2007 Reaching out to collaborators: crowdsourcing for pharmaceutical research S Ekins, AJ Williams Pharmaceutical research 27 (3), 393-395 11 2010 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) RC Hynes, JR Morton, KF Preston, AJ Williams, F Evans, MC Grossel, LH ... J. Chem. Soc., Faraday Trans. 87 (14), 2229-2233 11 1991 Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source KA Blinov, YD Smurnyy, ME Elyashberg, TS Churanova, M Kvasha, C Steinbeck ... Journal of chemical information and modeling 48 (3), 550-555 11 2008 Automated structure verification based on 1H NMR prediction SS Golotvin, E Vodopianov, BA Lefebvre, AJ Williams, TD Spitzer Magnetic Resonance in Chemistry 44 (5), 524-538 11 2006 A new approach to automated first‐order multiplet analysis S Golotvin, E Vodopianov, A Williams Magnetic Resonance in Chemistry 40 (5), 331-336 11 2002 Empirical and DFT GIAO quantum‐mechanical methods of 13C chemical shifts prediction: competitors or collaborators? M Elyashberg, KA Blinov, Y Smurnyy, T Churanova, AJ Williams Magnetic Resonance in Chemistry 48 (3), 219-229 10 2010 A systematic approach for the generation and verification of structural hypotheses M Elyashberg, K Blinov, A Williams Magnetic Resonance in Chemistry 47 (5), 371-389 10 2009 ChemSpider: An online chemical information resource HE Pence, A Williams Journal of Chemical Education 10 2010 Application of unsymmetrical indirect covariance NMR methods to the computation of the 13C↔ 15N HSQC‐IMPEACH and 13C↔ 15N HMBC‐IMPEACH correlation spectra GE Martin, BD Hilton, PA Irish, KA Blinov, AJ Williams Magnetic Resonance in Chemistry 45 (10), 883-888 10 2007 Global and internal molecular dynamics of poly (acrylamide-co-allyl 2-acetamido-2-deoxy-d-glucopyranoside) glycopolymers from 13C NMR relaxation studies R Roy, FD Tropper, AJ Williams, JR Brisson Canadian journal of chemistry 71 (12), 1995-2006 10 1993 Exchange processes in diselenium and selenium-sulfur dihalides, Se2X2 and SeSX2 (X= Br, Cl). A selenium-77 2D-EXSY study J Milne, AJ Williams Inorganic Chemistry 31 (22), 4534-4538 9 1992 13C‐15N Connectivity networks via unsymmetrical indirect covariance processing of 1H‐13C HSQC and 1H‐15N IMPEACH spectra GE Martin, BD Hilton, PA Irish, KA Blinov, AJ Williams Journal of Heterocyclic Chemistry 44 (5), 1219-1222 8 2007 EPR spectra of dichloro (pentamethylcyclopentadienyl) bis (trimethylphosphine) molybdenum in solution and in single crystals of (C5Me5) MoCl (PMe3) 2 (N2) RT Baker, JR Morton, KF Preston, AJ Williams, Y Le Page Inorganic Chemistry 30 (1), 113-116 8 1991 Long-Range< sup> 1</sup> H–< sup> 15</sup> N Heteronuclear Shift Correlation GE Martin, AJ Williams Annual Reports on NMR Spectroscopy 55, 1-119 8 2005 Carbon‐13 NMR relaxation study of the overall and internal motions in compounds containing n‐octyl chains LM Bull, DG Gillies, SJ Matthews, LH Sutcliffe, AJ Williams Magnetic resonance in chemistry 29 (3), 273-281 8 1991 Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining KM Hettne, AJ Williams, EM Van Mulligen, J Kleinjans, V Tkachenko, JA Kors Journal of cheminformatics 2 (1), 4 8 2010 The Spectral Game: Leveraging Open Data and Crowdsourcing for Education JC Bradley, RJ Lancashire, ASID Lang, AJ Williams Journal of cheminformatics 1, 9 8 2009 When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold? S Ekins, AJ Williams Drug discovery today 15 (19-20), 812-815 8 2010 Practical interpretation of P-31 NMR spectra and computer assisted structure verification LD Quin, AJ Williams Advanced Chemistry Development 8 2004 ESR spectrum of the diiron octacarbonyl (Fe2 (CO) 8-) radical trapped in single crystals of bis (triphenylphosphine) nitrogen diiron octacarbonyl (PPN+ HFe2 (CO) 8-) PJ Krusic, JR Morton, KF Preston, AJ Williams, LF Lee Organometallics 9 (3), 697-700 7 1990 The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice relaxation times and NOE data DG Gillies, SJ Matthews, LH Sutcliffe, AJ Williams Journal of magnetic resonance 86 (2), 371-375 7 1990 Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol AJ Williams, ME Elyashberg, KA Blinov, DC Lankin, GE Martin, WF Reynolds, JA ... Journal of natural products 71 (4), 581-588 7 2008 Automated structure elucidation of two unexpected products in a reaction of an α, β‐unsaturated pyruvate GJ Sharman, IC Jones, MP Parnell, MC Willis, MF Mahon, DV Carlson, A ... Magnetic Resonance in Chemistry 42 (7), 567-572 7 2004 Variable‐temperature high‐pressure investigation of the cobalt‐59 NMR spectroscopy of aqueous K3 [Co (CN) 6] DG Gillies, LH Sutcliffe, AJ Williams Magnetic Resonance in Chemistry 40 (1), 57-64 7 2002 Beautifying data in the real world JC Bradley, R Guha, A Lang, P Lindenbaum, C Neylon, A Williams, E Willighagen Beautiful Data: The Stories Behind Elegant Data Solutions, 259 6 2009 An integrated desktop mass spectrometry processing and molecular structure management system A Williams, MS Lee, V Lashin SPECTROSCOPY-SPRINGFIELD THEN EUGENE- 16 (1), 38-49 6 2001 Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra GE Martin, BD Hilton, KA Blinov, AJ Williams Magnetic Resonance in Chemistry 46 (2), 138-143 6 2008 A predictive ligand-based Bayesian model for human drug-induced liver injury S Ekins, AJ Williams, JJ Xu Drug Metabolism and Disposition 38 (12), 2302-2308 6 2010 Software for interactive curve resolution using SIMPLISMA A Bogomolov, M Hachey, A Williams Progress in Chemometric Research, 10,199-135 6 2005 Structural Revisions of Natural Products by Computer‐Assisted Structure Elucidation (CASE) Systems M Elyashberg, AJ Williams, K Blinov Natural Product Reports 27, 1296-1328 5 2010 Smart Phones, a Powerful Tool in the Chemistry Classroom AJ Williams, HE Pence Journal of Chemical Education 5 2011 Unsymmetrical indirect covariance processing of hyphenated and long‐range heteronuclear 2D NMR spectra‐Enhanced visualization of 2JCH and 4JCH correlation responses GE Martin, BD Hilton, KA Blinov, AJ Williams Journal of Heterocyclic Chemistry 45 (4), 1109-1113 5 2008 The application of empirical methods of 13C NMR chemical shift prediction as a filter for determining possible relative stereochemistry ME Elyashberg, KA Blinov, AJ Williams Magnetic Resonance in Chemistry 47 (4), 333-341 5 2009 In silico repositioning of approved drugs for rare and neglected diseases S Ekins, AJ Williams, MD Krasowski, JS Freundlich Drug Discovery Today 5 2011 Self-diffusion near the percolation threshold in reverse microemulsions B Antalek, AJ Williams, J Texter Physical Review E 54 (6), 5913-5916 5 1996 Chemistry crowdsourcing and open notebook science JC Bradley, K Owens, A Williams Nature Publishing Group 5 2008 Single‐crystal electron‐spin resonance study of the 4‐phenyl‐1, 2, 3, 5‐dithiadiazolyl radical FL Lee, KF Preston, AJ Williams, LH Sutcliffe, AJ Banister, ST Wait Magnetic resonance in chemistry 27 (12), 1161-1165 5 1989 Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs S Ekins, AJ Williams Med. Chem. Commun. 1 (5), 325-330 5 2010 Applications of 15N NMR Spectroscopy in Alkaloid Chemistry GE Martin, M Solntseva, AJ Williams Modern Alkaloids, 409-471 5 2007 Web-based information management system DE Brown, W A.J., D McLaughlin TrAC Trends in Analytical Chemistry 16 (7), 370-380 4 1997 Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, S Brandmaier ... Journal of computer-aided molecular design, 1-22 4 2011 Optimization of the Ugi reaction using parallel synthesis and automated liquid handling JC Bradley, K Mirza, K Owens, T Osborne, A Williams Nature Publishing Group 4 2008 Applications and Advances in Cryogenic NMR Probes and Computer-Assisted Structure Elucidation GE Martin, DJ Russell, KA Blinov, ME Elyashberg, AJ Williams Ann. Magn. Reson 2, 1-31 4 2003 Single-Crystal EPR Study of Triplet Excitons in Tetraethylammonium 2, 3, 5, 6-Tetracyanobenzoquinonide. Evidence for an Interdimer Triplet Exciton RC Hynes, PJ Krusic, KF Preston, JJ Springs, AJ Williams, JS Miller Journal of the American Chemical Society 117 (9), 2547-2552 4 1995 Reverse micelle to sponge phase transition J Texter, B Antalek, AJ Williams The Journal of chemical physics 106, 7869 4 1997 An expert system for automated structure elucidation utilising proton-proton, carbon-13-proton and nitrogen-15-proton 2D NMR correlations. KA Blinov, ME Elyashberg, SG Molodtsov, AJ Williams, ER Martirosian Fresenius' J. Anal. Chem 369 (7-8), 709-714 3 2001 Single‐crystal electron paramagnetic resonance study of triplet excitons in [Fe (mesitylene)][C (C (CN))] JR Morton, KF Preston, Y Le Page, AJ Williams, MD Ward The Journal of Chemical Physics 93, 2222 3 1990 EPR studies of M (CO) 5-radicals (M= chromium, molybdenum, tungsten) trapped in single crystals of PPN+ HM (CO) 5 RC Hynes, KF Preston, JJ Springs, AJ Williams Organometallics 9 (8), 2298-2304 3 1990 The need for systematic naming software tools for exchange of chemical information A Williams, A Yerin Molecules 4 (9), 255-263 3 1999 A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical Chalcogenopyrylium Trimethine Dyes MR Detty, DN Young, AJ Williams The Journal of Organic Chemistry 60 (20), 6631-6634 3 1995 Electron paramagnetic resonance studies of radical pairs [M(CO)–5]2(M = Cr, Mo, W) trapped in single crystals of PPh+4HM(CO)–5 RC Hynes, P K.F, JJ Springs, T J.S., AJ Williams Journal of the Chemical Society, Faraday Transactions 87, 3121-3127 2 1991 Chapter 3: Automated Identification and Conversion of Chemical Names to Structure-Searchable Information AJ Williams, A Yerin Chemical information mining: facilitating literature-based discovery, 21 2 2009 Thermolysis of 2-benzylidenebenzocyclobutenols JC Bradley, T Durst, AJ Williams The Journal of Organic Chemistry 57 (24), 6575-6579 2 1992
