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In 1992 he left Canada for [[Rochester, NY]] to work for the [[Eastman Kodak Company]] as their NMR Technology Leader. At Kodak he used his previous experience in studying alkyl chain related systems to study micelles.<ref>[http://pubs.acs.org/doi/abs/10.1021/la00024a014 B. Antalek, A.J. Williams, E. Garcia and J. Texter, NMR Analysis of Interfacial Structure Transitions Accompanying Electron Transfer Threshold Transitions in Reverse Microemulsions, Langmuir, 10, 4459, (1994)]</ref> He was involved in the early adoption of [[Liquid Chromatography]]-NMR into the company and in the development of an [[Open Access]] laboratory for chemists to use roboticized analytical instrumentation to generate data. At Kodak he was part of a three member team that developed a web-based [[LIMS]] system called WIMS,<ref>[http://dx.doi.org/10.1016/S0165-9936(97)00046-0 D.E. Brown, A.J. Williams and D. McLaughlin, WIMS - A Web-based Information Management System, Trends in Analytical Chemistry, 16, 370 (1997)]</ref> the Web-based Information Management System and it was the first web-based LIMS system in the world to manage chemical structures and spectral data. He was granted two patents while at Kodak.,<ref>[http://patft.uspto.gov/netacgi/nph-Parser?Sect1=PTO2&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=2&f=G&l=50&co1=AND&d=PTXT&s1=6,040,129&OS=6,040,129&RS=6,040,129 Photographic emulsion having an improved speed. US Patent 6,040,129]</ref><ref>[http://patft.uspto.gov/netacgi/nph-Parser?Sect1=PTO2&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=1&f=G&l=50&co1=AND&d=PTXT&s1=5,576,432&OS=5,576,432&RS=5,576,432 Process for the manufacture of dihydropyrimidines, US Patent 5,576,432]</ref>
In 1992 he left Canada for [[Rochester, NY]] to work for the [[Eastman Kodak Company]] as their NMR Technology Leader. At Kodak he used his previous experience in studying alkyl chain related systems to study micelles.<ref>[http://pubs.acs.org/doi/abs/10.1021/la00024a014 B. Antalek, A.J. Williams, E. Garcia and J. Texter, NMR Analysis of Interfacial Structure Transitions Accompanying Electron Transfer Threshold Transitions in Reverse Microemulsions, Langmuir, 10, 4459, (1994)]</ref> He was involved in the early adoption of [[Liquid Chromatography]]-NMR into the company and in the development of an [[Open Access]] laboratory for chemists to use roboticized analytical instrumentation to generate data. At Kodak he was part of a three member team that developed a web-based [[LIMS]] system called WIMS,<ref>[http://dx.doi.org/10.1016/S0165-9936(97)00046-0 D.E. Brown, A.J. Williams and D. McLaughlin, WIMS - A Web-based Information Management System, Trends in Analytical Chemistry, 16, 370 (1997)]</ref> the Web-based Information Management System and it was the first web-based LIMS system in the world to manage chemical structures and spectral data. He was granted two patents while at Kodak.,<ref>[http://patft.uspto.gov/netacgi/nph-Parser?Sect1=PTO2&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=2&f=G&l=50&co1=AND&d=PTXT&s1=6,040,129&OS=6,040,129&RS=6,040,129 Photographic emulsion having an improved speed. US Patent 6,040,129]</ref><ref>[http://patft.uspto.gov/netacgi/nph-Parser?Sect1=PTO2&Sect2=HITOFF&p=1&u=%2Fnetahtml%2FPTO%2Fsearch-bool.html&r=1&f=G&l=50&co1=AND&d=PTXT&s1=5,576,432&OS=5,576,432&RS=5,576,432 Process for the manufacture of dihydropyrimidines, US Patent 5,576,432]</ref>


In 1997 he started work for a Canadian start-up company, [[Advanced Chemistry Development]],(ACD/Labs), as their senior product manager. He was responsible for managing all [[spectroscopy]], structure drawing and [[IUPAC nomenclature]],<ref>[http://dx.doi.org/10.3390/40900255 A.J. Williams and A. Yerin, The Need for Systematic Naming Software Tools for Exchange of Chemical Information, Molecules, 9, 255 (1999)]</ref><ref>[http://www.crcnetbase.com/doi/abs/10.1201/9781420076509.pt2 Automated Identification and Conversion of Chemical Names to Structure Searchable Information, A.J. Williams and A. Yerin, Chemical Information Mining: Facilitating Literature-Based Discovery, (2008), ISBN 1420076493]</ref> products. While in that role the analytical data management software was expanded to include support for [[mass spectrometry]], [[infrared spectroscopy]], [[UV-Vis spectroscopy]], [[chromatography]] and other forms of analytical sciences. His research interests at that time include the development of algorithms for NMR prediction (<ref>[http://www.ncbi.nlm.nih.gov/pubmed/19649862 A.J. Williams. Recent Advances in NMR Prediction and Automated Structure Elucidation Software. Current Opinion in Drug Discovery & Development,3,298 (2003)]</ref> and <ref>[http://dx.doi.org/10.1021/ci700363r K.A. Blinov, C. Steinbeck, M.E. Elyashberg, and A.J. Williams, The Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source, J. Chem. Inf. Model., 48(3), 550-555, 2008. 10.1021/ci700363r]</ref>) and, specifically, development of software approaches to Computer-Assisted Structure Elucidation, so-called CASE systems.,,<ref>[http://dx.doi.org/10.1021/ci600528g M.E. Elyashberg, K.A. Blinov, S.G. Molodtsov, A.J. Williams, and G.E. Martin, Fuzzy Structure Generation: An Efficient New Tool for Computer-Aided Structure Elucidation (CASE), J. Chem. Inf. Model., 47, 1053-1066 (2007). 10.1021/ci600528g]</ref><ref>[http://dx.doi.org/10.1016/j.pnmrs.2007.04.003 M.E. Elyashberg, A.J. Williams, and G.E. Martin. Computer-Assisted Structure Verification and Elucidation Tools In NMR-Based Structure Elucidation. Review article. Progress in NMR Spectroscopy (2007) 10.1016/j.pnmrs.2007.04.003]</ref><ref>[http://dx.doi.org/10.1016/j.tet.2005.08.022 Y.D. Smurnyy, M.E. Elyashberg, K.A. Blinov, B.A. Lefebvre, G. E. Martin, and A.J. Williams, Computer-Aided Determination of Relative Stereochemistry and 3D Models of Complex Organic Molecules from 2D NMR Spectra, Tetrahedron, 61, 9980-9989 (2005)]</ref> The CASE tools have been used for the purpose of structure revision whereby algorithms have been demonstrated to outperform human interpretation of spectral data.<ref>[http://dx.doi.org/10.1039/C002332A M.E. Elyashberg, A.J. Williams and K.A. Blinov, Structural revisions of natural products by Computer Assisted Structure Elucidation (CASE) Systems, Nat. Prod. Rep., 2010, DOI: 10.1039/c002332a]</ref>
In 1997 he started work for a Canadian start-up company, [[Advanced Chemistry Development]],(ACD/Labs), as their senior product manager. He was responsible for managing all [[spectroscopy]], structure drawing and [[IUPAC nomenclature]],<ref>[http://dx.doi.org/10.3390/40900255 A.J. Williams and A. Yerin, The Need for Systematic Naming Software Tools for Exchange of Chemical Information, Molecules, 9, 255 (1999)]</ref><ref>[http://www.crcnetbase.com/doi/abs/10.1201/9781420076509.pt2 Automated Identification and Conversion of Chemical Names to Structure Searchable Information, A.J. Williams and A. Yerin, Chemical Information Mining: Facilitating Literature-Based Discovery, (2008), ISBN 1420076493]</ref> products. While in that role the analytical data management software was expanded to include support for [[mass spectrometry]], [[infrared spectroscopy]], [[UV-Vis spectroscopy]], [[chromatography]] and other forms of analytical sciences. His research interests at that time include the development of algorithms for NMR prediction (<ref>[http://www.ncbi.nlm.nih.gov/pubmed/19649862 A.J. Williams. Recent Advances in NMR Prediction and Automated Structure Elucidation Software. Current Opinion in Drug Discovery & Development,3,298 (2003)]</ref> and <ref>[http://dx.doi.org/10.1021/ci700363r K.A. Blinov, C. Steinbeck, M.E. Elyashberg, and A.J. Williams, The Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source, J. Chem. Inf. Model., 48(3), 550-555, 2008. 10.1021/ci700363r]</ref>) and, specifically, development of software approaches to Computer-Assisted Structure Elucidation, so-called CASE systems.,<ref>[http://dx.doi.org/10.1021/ci600528g M.E. Elyashberg, K.A. Blinov, S.G. Molodtsov, A.J. Williams, and G.E. Martin, Fuzzy Structure Generation: An Efficient New Tool for Computer-Aided Structure Elucidation (CASE), J. Chem. Inf. Model., 47, 1053-1066 (2007). 10.1021/ci600528g]</ref><ref>[http://dx.doi.org/10.1016/j.pnmrs.2007.04.003 M.E. Elyashberg, A.J. Williams, and G.E. Martin. Computer-Assisted Structure Verification and Elucidation Tools In NMR-Based Structure Elucidation. Review article. Progress in NMR Spectroscopy (2007) 10.1016/j.pnmrs.2007.04.003]</ref>,<ref>[http://dx.doi.org/10.1016/j.tet.2005.08.022 Y.D. Smurnyy, M.E. Elyashberg, K.A. Blinov, B.A. Lefebvre, G. E. Martin, and A.J. Williams, Computer-Aided Determination of Relative Stereochemistry and 3D Models of Complex Organic Molecules from 2D NMR Spectra, Tetrahedron, 61, 9980-9989 (2005)]</ref>,<ref>[http://dx.doi.org/10.1002/jhet.5570390619 G.E. Martin, C.E. Hadden, D.J. Russell, B.D. Kaluzny, J.E. Guido, W.K. Duholke, B.A. Stiemsma, T.J. Thamann, R.C. Crouch, K.A. Blinov, M.E. Elyashberg, E.R. Martirosian, S.G. Molodtsov, A.J. Williams, P.L. Schiff, Jr., Identification of Degradants of a Complex Alkaloid Using NMR Cryoprobe Technology and ACD/Structure Elucidator, J. Heterocyclic Chem. 39, 1241 (2002)]</ref>,<ref>http://dx.doi.org/10.1002/mrc.1227 K. Blinov, M. Elyashberg, E. R. Martirosian, S. G. Molodtsov, A. J. Williams, M. H. M. Sharaf, P. L. Schiff, Jr., R. C. Crouch, G. E. Martin, C. E. Hadden, and J. E. Guido, Quindolinocryptotackieine: The Elucidation of a Novel Indoloquinoline Alkaloid Structure through the Use of Computer-Assisted Structure Elucidation and 2D-NMR, Magn. Reson. Chem., 41, 577-584 (2003)</ref>,<ref>http://dx.doi.org/10.1002/jhet.5570400610 M. E. Elyashberg, K. A. Blinov, E. R. Martirosian, S. G. Molodtsov, A. J. Williams, and G. E. Martin, Automated Structure Elucidation – The Benefits of a Symbiotic Relationship between the Spectroscopist and the Expert System, J. Heterocyclic Chem., 40, 1017-1029 (2003)</ref>. The CASE tools have been used for the purpose of structure revision whereby algorithms have been demonstrated to outperform human interpretation of spectral data.<ref>[http://dx.doi.org/10.1039/C002332A M.E. Elyashberg, A.J. Williams and K.A. Blinov, Structural revisions of natural products by Computer Assisted Structure Elucidation (CASE) Systems, Nat. Prod. Rep., 2010, DOI: 10.1039/c002332a]</ref>
While at ACD/Labs Williams was involved in a number of industry firsts including 1) producing a chemical dictionary on a Palm Computer and Pocket PC,<ref>[http://www.scientificcomputing.com/chemistry-databases-in-the-palm.aspx Chemistry Databases in the Palm and in the Pocket]</ref> 2) working with [[Gary Martin]] and other colleagues to develop new NMR processing techniques using [[covariance]]-based approaches,<ref>[http://dx.doi.org/10.1002/mrc.1674 K.A. Blinov, N.I. Larin, M.P. Kvasha, A. Moser, A.J. Williams, and G. E. Martin, Analysis and Elimination of Artifacts in Indirect Covariance NMR Spectra via Unsymmetrical Processing, Magn. Reson. Chem., 43, 999 (2005)]</ref> 3) the introduction of fuzzy-logic based approaches to computer-assisted structure elucidation and 4) Approaches for automated structure verification.<ref>[http://dx.doi.org/10.1002/mrc.2034 S.S. Golotvin, E. Vodopianov, R. Pol, B.A. Lefebvre, A.J. Williams, R. D. Rutkowske and T. D. Spitzer, Automated structure verification based on a combination of 1D 1H NMR and 2D 1H–13C HSQC spectra, Magn. Reson. Chem. 2007, 45, 803–813]</ref>
While at ACD/Labs Williams was involved in a number of industry firsts including 1) producing a chemical dictionary on a Palm Computer and Pocket PC,<ref>[http://www.scientificcomputing.com/chemistry-databases-in-the-palm.aspx Chemistry Databases in the Palm and in the Pocket]</ref> 2) working with [[Gary Martin]] and other colleagues to develop new NMR processing techniques using [[covariance]]-based approaches,<ref>[http://dx.doi.org/10.1002/mrc.1674 K.A. Blinov, N.I. Larin, M.P. Kvasha, A. Moser, A.J. Williams, and G. E. Martin, Analysis and Elimination of Artifacts in Indirect Covariance NMR Spectra via Unsymmetrical Processing, Magn. Reson. Chem., 43, 999 (2005)]</ref>,<ref>http://dx.doi.org/10.1002/mrc.1998 K.A. Blinov, A.J. Williams, B.D. Hilton, P.A. Irish, and G.E. Martin, The Use of Unsymmetrical Indirect Covariance NMR Methods to Obtain the Equivalent of HSQC-NOESY Data, Magn. Reson. Chem., 45, 544-546 (2007)</ref>,<ref>http://dx.doi.org/10.1002/mrc.2029 G. E. Martin, P. A. Irish, B. D. Hilton, K. A. Blinov, and A. J. Williams, Utilizing Unsymmetrical Indirect Covariance Processing to Define 15N-13C Connectivity Networks, Magn. Reson. Chem., 45, 624-627 (2007)</ref>,<ref>http://dx.doi.org/10.1002/mrc.2064 G.E. Martin, B.D. Hilton, P.A. Irish, K.A. Blinov, and A.J. Williams, Application of Unsymmetrical Indirect Covariance NMR Methods to the Computation of 13C-15N HSQC-IMPEACH and 13C-15N HMBC-IMPEACH Correlation Spectra of the Alkaloid Vincamine, Magn. Reson. Chem., 45, 883-888 (2007)</ref> 3) the introduction of fuzzy-logic based approaches to computer-assisted structure elucidation and 4) Approaches for automated structure verification.<ref>[http://dx.doi.org/10.1002/mrc.2034 S.S. Golotvin, E. Vodopianov, R. Pol, B.A. Lefebvre, A.J. Williams, R. D. Rutkowske and T. D. Spitzer, Automated structure verification based on a combination of 1D 1H NMR and 2D 1H–13C HSQC spectra, Magn. Reson. Chem. 2007, 45, 803–813]</ref>


While at the company he initiated a hobby project to link together chemistry databases on the web. This project was called [[ChemSpider]]. ChemSpider was formally announced at the Chicago ACS meeting in March 2007 with a database containing over 10 million compounds sourced from [[PubChem]].
While at the company he initiated a hobby project to link together chemistry databases on the web. This project was called [[ChemSpider]]. ChemSpider was formally announced at the Chicago ACS meeting in March 2007 with a database containing over 10 million compounds sourced from [[PubChem]].

Revision as of 03:07, 19 April 2011

Antony Williams
Born
St Asaph, Denbighshire, Wales
NationalityUnited Kingdom
Alma materNational Research Council of Canada
Royal Holloway, University of London
University of Liverpool
Known forComputer-Assisted Structure Elucidation
ChemSpider
Open Notebook Science Contributor
Scientific career
FieldsChemistry
Spectroscopy
Cheminformatics
InstitutionsRoyal Society of Chemistry
Doctoral advisorDuncan G. Gillies

Antony John Williams, is a British chemist and expert in the fields of both NMR spectroscopy and cheminformatics at the Royal Society of Chemistry. He is the founder of the ChemSpider website that was purchased by the Royal Society of Chemistry in May 2009. He is a science blogger[1] and book author.[2]

Williams is married to Sharon, with whom he has twin boys, Taylor and Tyler.

Early life and education

Antony Williams was born in St Asaph, Wales, June 1964 to Ernest Edward Williams, owner of a building contracting firm, and Eirlys Elizabeth Williams. He has one older sister, Rae. He grew up in a small village near Caerwys.

Williams attended Primary School in both Holywell and Nannerch until 1975. From the age of eleven, he attended Alun School where he received A-levels in mathematics, geography, and chemistry.

Williams earned his B.Sc. in chemistry from the University of Liverpool, in 1985, writing an undergraduate dissertation on “Spectroscopic Studies of Vitamin E Related Systems” where he applied both EPR and NMR to the study of molecules similar in structure to Vitamin E.

Williams earned his Ph.D. in chemistry, funded by Royal Dutch Shell, from Royal Holloway in 1988 and wrote a thesis entitled "High Pressure NMR of Lubricant Related Systems". He won the Bourne Medal from the University of London for this work and developed a unifying theory for modeling NMR relaxation data to examine the molecular motions of alkyl chains.[3] He also used the Cobalt-59 NMR chemical shift for cobalt (III) hexacyanide as both a temperature and pressure probe.[4] During his PhD he developed an interest in personal computers and wrote software programs to fit NMR relaxation data.

Williams continued his work in spectroscopy at the National Research Council (Canada) using EPR spectroscopy to perform single-crystal studies of organometallics compounds.

Career

In 1991, Williams joined Ottawa University as their NMR Facility Manager. He continued his personal interests in multinuclear NMR to perform 2D-NMR experiments examining Selenium exchange in mixed-halogen systems.[5] He also performed Silicon-29 and Tellurium-125 NMR studies.

In 1992 he left Canada for Rochester, NY to work for the Eastman Kodak Company as their NMR Technology Leader. At Kodak he used his previous experience in studying alkyl chain related systems to study micelles.[6] He was involved in the early adoption of Liquid Chromatography-NMR into the company and in the development of an Open Access laboratory for chemists to use roboticized analytical instrumentation to generate data. At Kodak he was part of a three member team that developed a web-based LIMS system called WIMS,[7] the Web-based Information Management System and it was the first web-based LIMS system in the world to manage chemical structures and spectral data. He was granted two patents while at Kodak.,[8][9]

In 1997 he started work for a Canadian start-up company, Advanced Chemistry Development,(ACD/Labs), as their senior product manager. He was responsible for managing all spectroscopy, structure drawing and IUPAC nomenclature,[10][11] products. While in that role the analytical data management software was expanded to include support for mass spectrometry, infrared spectroscopy, UV-Vis spectroscopy, chromatography and other forms of analytical sciences. His research interests at that time include the development of algorithms for NMR prediction ([12] and [13]) and, specifically, development of software approaches to Computer-Assisted Structure Elucidation, so-called CASE systems.,[14][15],[16],[17],[18],[19]. The CASE tools have been used for the purpose of structure revision whereby algorithms have been demonstrated to outperform human interpretation of spectral data.[20] While at ACD/Labs Williams was involved in a number of industry firsts including 1) producing a chemical dictionary on a Palm Computer and Pocket PC,[21] 2) working with Gary Martin and other colleagues to develop new NMR processing techniques using covariance-based approaches,[22],[23],[24],[25] 3) the introduction of fuzzy-logic based approaches to computer-assisted structure elucidation and 4) Approaches for automated structure verification.[26]

While at the company he initiated a hobby project to link together chemistry databases on the web. This project was called ChemSpider. ChemSpider was formally announced at the Chicago ACS meeting in March 2007 with a database containing over 10 million compounds sourced from PubChem. In 2007 when he left ACD/Labs he was the Chief Science Officer. He became an independent consultant working with a number of software companies in the cheminformatics domain, such as SimBioSys, and with research organizations to support their cheminformatics efforts. In parallel he continued to develop the ChemSpider platform with a small group of like-minded individuals interested in the development of web-based systems to serve chemists.,[27][28] The site is a crowdsourced community for chemistry with chemists depositing their structure collections, spectral data and molecular properties. Williams is focused on educating the community as to the issues of data quality associated with internet chemistry databases.[29]

In May 2009 the Royal Society of Chemistry announced that it had acquired ChemSpider.[30] Williams joined RSC as their Vice President of Strategic Development for ChemSpider.

Williams has contributed to the world of “Mobile Chemistry”[31] by contributing to the development of ChemMobi, an iPhone app for accessing millions of chemical compounds and associated data.

Williams is an advocate for Open Notebook Science and is a judge for the Open Notebook Science Challenge. He has worked with Andrew S.I.D. Lang and Jean-Claude Bradley to deliver a web-based game for teaching the interpretation of spectral data utilizing crowdsourced spectroscopy data deposited onto ChemSpider.[32]

Open science advocacy

Williams introduced an Open Access journal, the ChemSpider Journal of Chemistry, and the development team provided novel online markup technology (ChemMANTIS – Markup And Nomenclature Transformation Integrated System) to allow crowdsourced markup of chemistry related terms linked up, where possible, to the ChemSpider database. Williams is a judge for the Open Notebook Science Challenge. He promotes the use of Open Data, particularly spectral data, publishes in Open Access journals and is an advocate for Open Notebook Science.[33] Williams is an advocate for freeing pre-clinical data from the pharmaceutical industry on the internet.,,[34][35][36] Williams has worked closely with Sean Ekins to advocate the release of pre-competitive pharmaceutical data to the community. He has also participated in the analysis and review of open pharmaceutical data released to the community.,[37][38]

References

  1. ^ ChemConnector Website
  2. ^ Practical Interpretation of P-31 NMR Spectra and Computer Assisted Structure Verification, Louis Quin and Antony Williams, ISBN 9780973591309
  3. ^ P.J. Bratt, D.G. Gillies, L.H. Sutcliffe and A.J. Williams, NMR Relaxation Studies of Internal Motions - A Comparison between Micelles and Related Systems, J. Phys. Chem., 94(7), 2727 (1990)
  4. ^ D.G. Gillies, L.H. Sutcliffe and A.J. Williams, Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous potassium hexacyanocobaltate (III) Magn Reson Chem. 40, 57 (2002)
  5. ^ Exchange processes in diselenium and selenium-sulfur dihalides, Se2X2 and SeSX2 (X = Br, Cl). A selenium-77 2D-EXSY study, Inorg. Chem., 1992, 31 (22), pp 4534–4538
  6. ^ B. Antalek, A.J. Williams, E. Garcia and J. Texter, NMR Analysis of Interfacial Structure Transitions Accompanying Electron Transfer Threshold Transitions in Reverse Microemulsions, Langmuir, 10, 4459, (1994)
  7. ^ D.E. Brown, A.J. Williams and D. McLaughlin, WIMS - A Web-based Information Management System, Trends in Analytical Chemistry, 16, 370 (1997)
  8. ^ Photographic emulsion having an improved speed. US Patent 6,040,129
  9. ^ Process for the manufacture of dihydropyrimidines, US Patent 5,576,432
  10. ^ A.J. Williams and A. Yerin, The Need for Systematic Naming Software Tools for Exchange of Chemical Information, Molecules, 9, 255 (1999)
  11. ^ Automated Identification and Conversion of Chemical Names to Structure Searchable Information, A.J. Williams and A. Yerin, Chemical Information Mining: Facilitating Literature-Based Discovery, (2008), ISBN 1420076493
  12. ^ A.J. Williams. Recent Advances in NMR Prediction and Automated Structure Elucidation Software. Current Opinion in Drug Discovery & Development,3,298 (2003)
  13. ^ K.A. Blinov, C. Steinbeck, M.E. Elyashberg, and A.J. Williams, The Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source, J. Chem. Inf. Model., 48(3), 550-555, 2008. 10.1021/ci700363r
  14. ^ M.E. Elyashberg, K.A. Blinov, S.G. Molodtsov, A.J. Williams, and G.E. Martin, Fuzzy Structure Generation: An Efficient New Tool for Computer-Aided Structure Elucidation (CASE), J. Chem. Inf. Model., 47, 1053-1066 (2007). 10.1021/ci600528g
  15. ^ M.E. Elyashberg, A.J. Williams, and G.E. Martin. Computer-Assisted Structure Verification and Elucidation Tools In NMR-Based Structure Elucidation. Review article. Progress in NMR Spectroscopy (2007) 10.1016/j.pnmrs.2007.04.003
  16. ^ Y.D. Smurnyy, M.E. Elyashberg, K.A. Blinov, B.A. Lefebvre, G. E. Martin, and A.J. Williams, Computer-Aided Determination of Relative Stereochemistry and 3D Models of Complex Organic Molecules from 2D NMR Spectra, Tetrahedron, 61, 9980-9989 (2005)
  17. ^ G.E. Martin, C.E. Hadden, D.J. Russell, B.D. Kaluzny, J.E. Guido, W.K. Duholke, B.A. Stiemsma, T.J. Thamann, R.C. Crouch, K.A. Blinov, M.E. Elyashberg, E.R. Martirosian, S.G. Molodtsov, A.J. Williams, P.L. Schiff, Jr., Identification of Degradants of a Complex Alkaloid Using NMR Cryoprobe Technology and ACD/Structure Elucidator, J. Heterocyclic Chem. 39, 1241 (2002)
  18. ^ http://dx.doi.org/10.1002/mrc.1227 K. Blinov, M. Elyashberg, E. R. Martirosian, S. G. Molodtsov, A. J. Williams, M. H. M. Sharaf, P. L. Schiff, Jr., R. C. Crouch, G. E. Martin, C. E. Hadden, and J. E. Guido, Quindolinocryptotackieine: The Elucidation of a Novel Indoloquinoline Alkaloid Structure through the Use of Computer-Assisted Structure Elucidation and 2D-NMR, Magn. Reson. Chem., 41, 577-584 (2003)
  19. ^ http://dx.doi.org/10.1002/jhet.5570400610 M. E. Elyashberg, K. A. Blinov, E. R. Martirosian, S. G. Molodtsov, A. J. Williams, and G. E. Martin, Automated Structure Elucidation – The Benefits of a Symbiotic Relationship between the Spectroscopist and the Expert System, J. Heterocyclic Chem., 40, 1017-1029 (2003)
  20. ^ M.E. Elyashberg, A.J. Williams and K.A. Blinov, Structural revisions of natural products by Computer Assisted Structure Elucidation (CASE) Systems, Nat. Prod. Rep., 2010, DOI: 10.1039/c002332a
  21. ^ Chemistry Databases in the Palm and in the Pocket
  22. ^ K.A. Blinov, N.I. Larin, M.P. Kvasha, A. Moser, A.J. Williams, and G. E. Martin, Analysis and Elimination of Artifacts in Indirect Covariance NMR Spectra via Unsymmetrical Processing, Magn. Reson. Chem., 43, 999 (2005)
  23. ^ http://dx.doi.org/10.1002/mrc.1998 K.A. Blinov, A.J. Williams, B.D. Hilton, P.A. Irish, and G.E. Martin, The Use of Unsymmetrical Indirect Covariance NMR Methods to Obtain the Equivalent of HSQC-NOESY Data, Magn. Reson. Chem., 45, 544-546 (2007)
  24. ^ http://dx.doi.org/10.1002/mrc.2029 G. E. Martin, P. A. Irish, B. D. Hilton, K. A. Blinov, and A. J. Williams, Utilizing Unsymmetrical Indirect Covariance Processing to Define 15N-13C Connectivity Networks, Magn. Reson. Chem., 45, 624-627 (2007)
  25. ^ http://dx.doi.org/10.1002/mrc.2064 G.E. Martin, B.D. Hilton, P.A. Irish, K.A. Blinov, and A.J. Williams, Application of Unsymmetrical Indirect Covariance NMR Methods to the Computation of 13C-15N HSQC-IMPEACH and 13C-15N HMBC-IMPEACH Correlation Spectra of the Alkaloid Vincamine, Magn. Reson. Chem., 45, 883-888 (2007)
  26. ^ S.S. Golotvin, E. Vodopianov, R. Pol, B.A. Lefebvre, A.J. Williams, R. D. Rutkowske and T. D. Spitzer, Automated structure verification based on a combination of 1D 1H NMR and 2D 1H–13C HSQC spectra, Magn. Reson. Chem. 2007, 45, 803–813
  27. ^ H. E. Pence and A. J. Williams, ChemSpider: An Online Chemical Information Resource, J. Chem. Educ., 2010, 87 (11), 1123–1124
  28. ^ Public Compound Databases – How ChemSpider changed the rules making molecules on the web free, Antony J. Williams in Collaborative Computational Technologies for the Life Sciences, Edited by Sean Ekins, Maggie A.Z. Hupcey and Antony J. Williams, Submitted for Publication to Wiley
  29. ^ A.J. Williams, A perspective of Publicly Accessible/Open Access Chemistry Databases, Drug Discovery Today, 13(11/12), 502-506, (2008)
  30. ^ “to fulfill its strategic objective of disseminating knowledge to the chemical community and advancing the chemical sciences”
  31. ^ A.J. Williams, Mobile Chemistry – Chemistry in Your Hands and In Your Face, Chemistry World, May 2010
  32. ^ J.C Bradley, R.J Lancashire, A.S.I.D Lang, A.J Williams (2009) The Spectral Game: leveraging Open Data and crowdsourcing for education Journal of Cheminformatics 1: 9. June
  33. ^ J.C. Bradley, K. Owens and A.J Williams, Chemistry Crowdsourcing and Open Notebook Science, Nature Precedings (2008)
  34. ^ S.Ekins and A.J. Williams, Precompetitive Preclinical ADME/Tox Data: Set It Free on the Web to Facilitate Computational Model Building and Assist Drug Development, Lab Chip, 2010, 10, 13-22.
  35. ^ A.J. Williams, V. Tkachenko, C. Lipinski, A. Tropsha and S. Ekins, Free Online Resources Enabling Crowdsourced, Drug Discovery World Winter 2009/10, 33-39
  36. ^ S. Ekins and A.J. Williams, When Pharmaceutical Companies Publish Large Datasets: An Abundance Of Riches Or Fool’s Gold? Drug Discov. Today. 2010 15(19-20):812-5
  37. ^ S.Ekins and A.J. Williams, When Pharmaceutical Companies Publish Large Datasets: An Abundance of riches or fool’s gold? Drug Disc Today, 15; 812-815, 2010
  38. ^ Ekins S and Williams AJ, Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs, MedChemComm, 1: 325-330, 2010

External links

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