Antony John Williams

Antony John Williams is a British chemist and expert in the fields of both nuclear magnetic resonance (NMR) spectroscopy and cheminformatics at the United States Environmental Protection Agency.[2][3] 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[4] and an author.[5][6][7][8][9][10][11]

Antony Williams
Born
Antony John Williams

St Asaph, Denbighshire, Wales
NationalityBritish
Alma mater
Known for
AwardsJim Gray e-Science award (2012)
Scientific career
Fields
Institutions
ThesisHigh pressure NMR and relaxation studies of alkyl chain systems (1988)
Doctoral advisorDuncan G. Gillies
Websitewww.chemconnector.com

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 Bachelor of Science 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 electron paramagnetic resonance (EPR) and Nuclear magnetic resonance spectroscopy (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, University of London in 1988 and wrote a thesis entitled "High pressure NMR and relaxation studies of alkyl chain systems".[12] 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.[13] He also used the Cobalt-59 NMR chemical shift for cobalt (III) hexacyanide as both a temperature and pressure probe.[14] 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.[15] He also performed Silicon-29 and Tellurium-125 NMR studies.

In 1992 Williams 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.[16] 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 Laboratory information management system (LIMS) system called WIMS,[17] 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,[18][19]

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,[20][21] 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 ([22] and[23]) and, specifically, development of software approaches to Computer Assisted structure Elucidation, so-called CASE systems.[24][25][26][27][28][29] The CASE tools have been used for the purpose of structure revision whereby algorithms have been demonstrated to outperform human interpretation of spectral data.[30] 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,[31]
  2. working with Gary E. Martin and other colleagues to develop new NMR processing techniques using covariance-based approaches,[32][33][34][35]
  3. the introduction of fuzzy-logic based approaches to computer-assisted structure elucidation and 4) Approaches for automated structure verification.[36]

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[37][38] 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.[39][40]

In May 2009 the Royal Society of Chemistry announced that it had acquired ChemSpider.[41] Williams joined RSC as their Vice President of Strategic Development for ChemSpider.

In May 2015 he joined the United States Environmental Protection Agency to work on the development of websites delivering public access to EPA data[42] and tools for mass spectrometry.[43]

Williams has contributed to the world of "Mobile Chemistry"[44] 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 worked with Jean-Claude Bradley to deliver a web-based game for teaching the interpretation of spectral data utilizing crowdsourced spectroscopy data deposited onto ChemSpider.[45]

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.[46] Williams is an advocate for freeing pre-clinical data from the pharmaceutical industry on the internet.[47][48][49] 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.[50][51][52]

Williams, himself a longtime contributor to Wikipedia has been vocal in questioning the notability requirements of Wikipedia itself, comparing pornstars and scientists.[53][54]

Awards and honors

Williams was the winner of the Jim Gray e-Science award in 2012 [55] and the North Carolina American Chemical Society Distinguished Speaker of the Year Award in 2016.[56]

References
  1. Williams, A. J.; Harland, L.; Groth, P.; Pettifer, S.; Chichester, C.; Willighagen, E. L.; Evelo, C. T.; Blomberg, N.; Ecker, G.; Goble, C.; Mons, B. (2012). "Open PHACTS: Semantic interoperability for drug discovery". Drug Discovery Today. 17 (21–22): 1188–1198. doi:10.1016/j.drudis.2012.05.016. PMID 22683805.
  2. Antony John Williams publications indexed by Google Scholar
  3. Staff. "2014-BIT-Brochure" (PDF). 2014 Bio-IT World Expo. Cambridge Healthtech Institute. pp. 3 (col 2). Retrieved 15 June 2016. Antony Williams, Ph.D., Vice President, Strategic Development; Head, Cheminformatics for the Royal Society of Chemistry (RSC)
  4. ChemConnector Website
  5. Practical Interpretation of P-31 NMR Spectra and Computer Assisted Structure Verification, Louis Quin and Antony Williams, ISBN 978-0-9735913-0-9
  6. Collaborative Computational Technologies for Biomedical Research, Sean Ekins, Maggie Hupcey and Antony Williams, ISBN 978-0-470-63803-3
  7. Antony John Williams publications from Europe PubMed Central
  8. Antony Williams on LinkedIn.com
  9. Williams' Mendeley Profile
  10. Antony Williams ChemConnector Blog Archived January 28, 2011, at the Wayback Machine
  11. Antony John Williams's publications indexed by the Scopus bibliographic database. (subscription required)
  12. Williams, Antony John (1988). High pressure NMR and relaxation studies of alkyl chain systems (PhD thesis). University of Liverpool.(subscription required)
  13. Bratt, P. J.; Gillies, D. G.; Sutcliffe, L. H.; Williams, A. J. (1990). "NMR relaxation studies of internal motions: A comparison between micelles and related systems". The Journal of Physical Chemistry. 94 (7): 2727. doi:10.1021/j100370a001.
  14. Gillies, D. G.; Sutcliffe, L. H.; Williams, A. J. (2002). "Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3\Co(CN)6]". Magnetic Resonance in Chemistry. 40: 57–64. doi:10.1002/mrc.955. S2CID 98518973.
  15. Milne, J.; Williams, A. J. (1992). "Exchange processes in diselenium and selenium-sulfur dihalides, Se2X2 and SeSX2 (X = Br, Cl). A selenium-77 2D-EXSY study". Inorganic Chemistry. 31 (22): 4534. doi:10.1021/ic00048a018.
  16. Antalek, B.; Williams, A. J.; Garcia, E.; Texter, J. (1994). "NMR Analysis of Interfacial Structure Transitions Accompanying Electron-Transfer Threshold Transition in Reverse Microemulsions". Langmuir. 10 (12): 4459. doi:10.1021/la00024a014.
  17. Brown, D.; Williams, A.; McLaughlin, D. (1997). "Web-based information management system". TrAC Trends in Analytical Chemistry. 16 (7): 370. doi:10.1016/S0165-9936(97)00046-0.
  18. Photographic emulsion having an improved speed. US Patent 6,040,129
  19. Process for the manufacture of dihydropyrimidines, US Patent 5,576,432
  20. Williams, A.; Yerin, A. (1999). "The Need for Systematic Naming Software Tools for Exchange of Chemical Information". Molecules. 4 (9): 255. doi:10.3390/40900255.
  21. Williams, A.; Yerin, A. (2008). "Automated Identification and Conversion of Chemical Names to Structure-Searchable Information". Chemical Information Mining. p. 21. doi:10.1201/9781420076509.pt2. ISBN 978-1-4200-7649-3.
  22. Williams, A. (2000). "Recent advances in NMR prediction and automated structure elucidation software". Current Opinion in Drug Discovery & Development. 3 (3): 298–305. PMID 19649862.
  23. Blinov, K. A.; Smurnyy, Y. D.; Elyashberg, M. E.; Churanova, T. S.; Kvasha, M.; Steinbeck, C.; Lefebvre, B. A.; Williams, A. J. (2008). "Performance Validation of Neural Network Based13C NMR Prediction Using a Publicly Available Data Source". Journal of Chemical Information and Modeling. 48 (3): 550–555. doi:10.1021/ci700363r. PMID 18293952.
  24. Elyashberg, M. E.; Blinov, K. A.; Molodtsov, S. G.; Williams, A. J.; Martin, G. E. (2007). "Fuzzy Structure Generation: A New Efficient Tool for Computer-Aided Structure Elucidation (CASE)". Journal of Chemical Information and Modeling. 47 (3): 1053–1066. doi:10.1021/ci600528g. PMID 17385849.
  25. Elyashberg, M. E.; Williams, A. J.; Martin, G. E. (2008). "Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation". Progress in Nuclear Magnetic Resonance Spectroscopy. 53 (1–2): 1–104. doi:10.1016/j.pnmrs.2007.04.003.
  26. Smurnyy, Y. D.; Elyashberg, M. E.; Blinov, K. A.; Lefebvre, B. A.; Martin, G. E.; Williams, A. J. (2005). "Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra". Tetrahedron. 61 (42): 9980. doi:10.1016/j.tet.2005.08.022.
  27. Martin, G. E.; Hadden, C. E.; Russell, D. J.; Kaluzny, B. D.; Guido, J. E.; Duholke, W. K.; Stiemsma, B. A.; Thamann, T. J.; Crouch, R. C.; Blinov, K.; Elyashberg, M.; Martirosian, E. R.; Molodtsov, S. G.; Williams, A. J.; Schiff, P. L. (2002). "Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator". Journal of Heterocyclic Chemistry. 39 (6): 1241. doi:10.1002/jhet.5570390619.
  28. Blinov, K.; Elyashberg, M.; Martirosian, E. R.; Molodtsov, S. G.; Williams, A. J.; Tackie, A. N.; Sharaf, M. M. H.; Schiff, P. L.; Crouch, R. C.; Martin, G. E.; Hadden, C. E.; Guido, J. E.; Mills, K. A. (2003). "Quindolinocryptotackieine: The elucidation of a novel indoloquinoline alkaloid structure through the use of computer-assisted structure elucidation and 2D NMR". Magnetic Resonance in Chemistry. 41 (8): 577. doi:10.1002/mrc.1227.
  29. Elyashberg, M. E.; Blinov, K. A.; Martirosian, E. R.; Molodtsov, S. G.; Williams, A. J.; Martin, G. E. (2003). "Automated structure elucidation - the benefits of a symbiotic relationship between the spectroscopist and the expert system". Journal of Heterocyclic Chemistry. 40 (6): 1017. doi:10.1002/jhet.5570400610.
  30. Elyashberg, M.; Williams, A. J.; Blinov, K. (2010). "Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems". Natural Product Reports. 27 (9): 1296–1328. doi:10.1039/C002332a. PMID 20480119. S2CID 37849167.
  31. "Chemistry Databases in the Palm and in the Pocket". Archived from the original on 18 December 2010. Retrieved 17 February 2011.
  32. Blinov, K. A.; Larin, N. I.; Kvasha, M. P.; Moser, A.; Williams, A. J.; Martin, G. E. (2005). "Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing". Magnetic Resonance in Chemistry. 43 (12): 999–1007. doi:10.1002/mrc.1674. PMID 16144032. S2CID 26808858.
  33. Blinov, K. A.; Williams, A. J.; Hilton, B. D.; Irish, P. A.; Martin, G. E. (2007). "The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data". Magnetic Resonance in Chemistry. 45 (7): 544–546. doi:10.1002/mrc.1998. PMID 17437315. S2CID 46106410.
  34. Martin, G. E.; Irish, P. A.; Hilton, B. D.; Blinov, K. A.; Williams, A. J. (2007). "Utilizing unsymmetrical indirect covariance processing to define15N-13C connectivity networks". Magnetic Resonance in Chemistry. 45 (8): 624–627. doi:10.1002/mrc.2029. PMID 17563910. S2CID 34281811.
  35. Martin, G. E.; Hilton, B. D.; Irish, P. A.; Blinov, K. A.; Williams, A. J. (2007). "Application of unsymmetrical indirect covariance NMR methods to the computation of the13C↔15N HSQC-IMPEACH and13C↔15N HMBC-IMPEACH correlation spectra". Magnetic Resonance in Chemistry. 45 (10): 883–888. doi:10.1002/mrc.2064. PMID 17729230. S2CID 41359162.
  36. Golotvin, S. S.; Vodopianov, E.; Pol, R.; Lefebvre, B. A.; Williams, A. J.; Rutkowske, R. D.; Spitzer, T. D. (2007). "Automated structure verification based on a combination of 1D1H NMR and 2D1H-13C HSQC spectra". Magnetic Resonance in Chemistry. 45 (10): 803–813. doi:10.1002/mrc.2034. PMID 17694570. S2CID 25476827.
  37. Pence, H. E.; Williams, A. (2010). "ChemSpider: An Online Chemical Information Resource". Journal of Chemical Education. 87 (11): 1123. Bibcode:2010JChEd..87.1123P. doi:10.1021/ed100697w.
  38. 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
  39. Williams, A. (2008). "A perspective of publicly accessible/open-access chemistry databases". Drug Discovery Today. 13 (11–12): 495–501. doi:10.1016/j.drudis.2008.03.017. PMID 18549975.
  40. Williams, A. J.; Ekins, S. (2011). "A quality alert and call for improved curation of public chemistry databases". Drug Discovery Today. 16 (17–18): 747–750. doi:10.1016/j.drudis.2011.07.007. PMID 21871970.
  41. "to fulfill its strategic objective of disseminating knowledge to the chemical community and advancing the chemical sciences"
  42. EPA personal profile
  43. McEachran, A. D.; Sobus, J. R.; Williams, A. J. (2017). "Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard". Analytical and Bioanalytical Chemistry. 409 (7): 1729–1735. doi:10.1007/s00216-016-0139-z. PMID 27987027. S2CID 31754962.
  44. A.J. Williams, Mobile Chemistry – Chemistry in Your Hands and In Your Face, Chemistry World, May 2010
  45. Bradley, J. C.; Lancashire, R. J.; Lang, A. S. D.; Williams, A. J. (2009). "The Spectral Game: Leveraging Open Data and crowdsourcing for education". Journal of Cheminformatics. 1 (1): 9. doi:10.1186/1758-2946-1-9. PMC 3225864. PMID 20298527.
  46. Bradley, J. C.; Owens, K.; Williams, A. (2008). "Chemistry Crowdsourcing and Open Notebook Science". Nature Precedings. doi:10.1038/npre.2008.1505.1.
  47. Ekins, S.; Williams, A. J. (2010). "Precompetitive preclinical ADME/Tox data: Set it free on the web to facilitate computational model building and assist drug development". Lab on a Chip. 10 (1): 13–22. doi:10.1039/b917760b. PMID 20024044.
  48. 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
  49. Ekins, S.; Williams, A. J. (2010). "When pharmaceutical companies publish large datasets: An abundance of riches or fool's gold?". Drug Discovery Today. 15 (19–20): 812–815. doi:10.1016/j.drudis.2010.08.010. PMID 20732447.
  50. Ekins, S.; Williams, A. J. (2010). "When pharmaceutical companies publish large datasets: An abundance of riches or fool's gold?". Drug Discovery Today. 15 (19–20): 812–815. doi:10.1016/j.drudis.2010.08.010. PMID 20732447.
  51. Ekins, S.; Williams, A. J. (2010). "Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial "hits" and drugs". MedChemComm. 1 (5): 325. doi:10.1039/C0MD00129E.
  52. Williams, A. J.; Harland, L.; Groth, P.; Pettifer, S.; Chichester, C.; Willighagen, E. L.; Evelo, C. T.; Blomberg, N.; Ecker, G.; Goble, C.; Mons, B. (2012). "Open PHACTS: Semantic interoperability for drug discovery". Drug Discovery Today. 17 (21–22): 1188–1198. doi:10.1016/j.drudis.2012.05.016. PMID 22683805.
  53. "» Why are pornstars more notable than scientists on Wikipedia? ChemConnector Blog".
  54. "Why are pornstars more notable than scientists on Wikipedia? | Wikimedian in Residence". Archived from the original on 28 March 2012. Retrieved 8 December 2011.
  55. Jim Gray eScience Award, Antony Williams
  56. NC ACS Distinguished Speaker of the Year Award, Antony Williams
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