Participation of the RSC Cheminformatics Team in Presentations at the ACS San Francisco Meeting

15 Jun

It has been a busy few months for us this year and this will be represented at the ACS meeting in San Francisco where our team will be connected to over 20 presentations at this Fall Meeting. We have been working hard on a number of grant-based projects and specifically working on the development of the RSC Data Repository. The lists below are the papers that I will be presenting as well as others that members of the cheminformatics team will be involved with.

Papers that I will be presenting:

  1. PAPER ID: 24594
    PAPER TITLE: “Applying Royal Society of Chemistry cheminformatics skills to support the PharmaSEA project” (final paper number: 1)
    DAY & TIME OF PRESENTATION: August 10, 2014 from 9:45 am to 10:15 am
    LOCATION: Palace Hotel, Room: Marina
  2. PAPER ID: 18831
    PAPER TITLE: “How the InChI identifier is used to underpin our online chemistry databases at the Royal Society of Chemistry” (final paper number: 32)
    DAY & TIME OF PRESENTATION: August 10, 2014 from 2:00 pm to 2:35 pm
    LOCATION: Palace Hotel, Room: California Parlor
  3. PAPER ID: 20185
    PAPER TITLE: “Dealing with the complex challenge of managing diverse chemistry data online” (final paper number: 46)
    DAY & TIME OF PRESENTATION: August 11, 2014 from 9:40 am to 10:10 am
    LOCATION: Palace Hotel, Room: Marina
  4. PAPER ID: 24677
    PAPER TITLE: “Encouraging undergraduate students to participate as authors of scientific publications” (final paper number: 184)
    DAY & TIME OF PRESENTATION: August 11, 2014 from 2:00 pm to 2:25 pm
    LOCATION: Moscone Center, North Bldg., Room: 123
  5. PAPER ID: 24417
    PAPER TITLE: “Teaching analytical spectroscopy using online spectroscopic data” (final paper number: 104)
    DAY & TIME OF PRESENTATION: August 11, 2014 from 4:30 pm to 4:50 pm
    LOCATION: Moscone Center, North Bldg., Room: 111
  6. PAPER ID: 25726
    PAPER TITLE: “Who knew I would get here from there: How I became the ChemConnector” (final paper number: 103)
    DAY & TIME OF PRESENTATION: August 13, 2014 from 9:55 am to 10:20 am
    LOCATION: Palace Hotel, Room: Presidio
  7. PAPER ID: 24536
    PAPER TITLE: “Open innovation and chemistry data management contributions from the Royal Society of Chemistry resulting from the Open PHACTS project” (final paper number: 137)
    DAY & TIME OF PRESENTATION: August 14, 2014 from 10:15 am to 10:35 am
    LOCATION: Palace Hotel, Room: Presidio
  8. PAPER ID: 24515
    PAPER TITLE: “Using an online database of chemical compounds for the purpose of structure identification” (final paper number: 354)
    DAY & TIME OF PRESENTATION: August 14, 2014 from 11:30 am to 11:50 am
    LOCATION: Moscone Center, North Bldg. , Room: 125
  9. PAPER ID: 25640
    PAPER TITLE: “The Royal Society of Chemistry and its adoption of semantic web technologies for chemistry at the epoch of a federated world” (final paper number: 144)
    DAY & TIME OF PRESENTATION: August 14, 2014 from 1:50 pm to 2:10 pm
    LOCATION: Palace Hotel, Room: Marina

Other presentations that the Cheminformatics team is involved with, but for which I do not yet have times and room numbers, are as follows (the bolded name indicates the presenter):

  1. Accessing 3D printable chemical structures online. V. F. Scalfani, A. J. Williams, R. M. Hanson, J. E. Bara, A. Day, V. Tkachenko
  2. Using the BRAIN, biorelations and intelligence network, for knowledge discovery. A. Mons, B. Mons, A. Krol, A.Baak, A. Williams, V. Tkachenko
  3. Navigating chemistry requirements for data management and electronic notebooks: A case study. L. R. McEwen, A. J. Williams, V. Tkachenko, J. G. Frey, S. J. Coles, A. E. Day, C. Willoughby, W. R. Dichtel
  4. Integrating Jmol/JSpecView into the Eureka Research Workbench. S. Chalk, M. Morse, I. Hurst, A. Williams, V.Tkachenko, A. Pshenichnov, R. Hanson
  5. Clustering the Royal Society of Chemistry chemical repository to enable enhanced navigation across millions of chemicals. K. Karapetyan, V. Tkachenko, A. J. Williams, O. Kohlbacher, P. Thiel
  6. Experiences and adventures with noSQL and its applications to cheminformatics data. V. Tkachenko, A. Williams, K. Karapetyan, A. Pshenichnov, M. Rybalkin
  7. Building an online data repository for 100,000 dyes. D. Hinks, V. Tkachenko, A.J. Williams
  8. Faculty profiling and searching in the Eureka Research Workbench using VIVO and ScientistsDB. S. Chalk, M.Morse, I. Hurst, A. Williams, V. Tkachenko, A. Pshenichnov
  9. Semantic enrichment of ChemSpider data: Usage and applications. V. Tkachenko and A.J. Williams
  10. Supporting the exploding dimensions of the chemical sciences via global networking. V. Tkachenko, A. Williams, S. Vatsadze
  11. Toward extracting analytical science metrics from the RSC archives. S. Chalk, A. Williams, V. Tkachenko, C.Batchelor
  12. Dereplication applications for computer-assisted structure elucidation (CASE) and the ChemSpider database. P.Wheeler, A. Moser, J. DiMartio, M. Elyashberg, K. Blinov, S. Molodstov, A.J. Williams
  13. Real structures for real natural products − really getting them right and getting them faster. P. Wheeler, A.J. Williams, M. Elyashberg, R. Pol, A. Moser
  14. The increasing importance of chemical information literacy in the life of graduate students: Contributions from the ACS Division of Chemical Information (CINF, G. Baysinger, J. Currano, J. Garritano, L. R McEwen, A. J Williams

About tony

Antony (Tony) J. Williams received his BSc in 1985 from the University of Liverpool (UK) and PhD in 1988 from the University of London (UK). His PhD research interests were in studying the effects of high pressure on molecular motions within lubricant related systems using Nuclear Magnetic Resonance. He moved to Ottawa, Canada to work for the National Research Council performing fundamental research on the electron paramagnetic resonance of radicals trapped in single crystals. Following his postdoctoral position he became the NMR Facility Manager for Ottawa University. Tony joined the Eastman Kodak Company in Rochester, New York as their NMR Technology Leader. He led the laboratory to develop quality control across multiple spectroscopy labs and helped establish walk-up laboratories providing NMR, LC-MS and other forms of spectroscopy to hundreds of chemists across multiple sites. This included the delivery of spectroscopic data to the desktop, automated processing and his initial interests in computer-assisted structure elucidation (CASE) systems. He also worked with a team to develop the worlds’ first web-based LIMS system, WIMS, capable of allowing chemical structure searching and spectral display. With his developing cheminformatic skills and passion for data management he left corporate America to join a small start-up company working out of Toronto, Canada. He joined ACD/Labs as their NMR Product Manager and various roles, including Chief Science Officer, during his 10 years with the company. His responsibilities included managing over 50 products at one time prior to developing a product management team, managing sales, marketing, technical support and technical services. ACD/Labs was one of Canada’s Fast 50 Tech Companies, and Forbes Fast 500 companies in 2001. His primary passions during his tenure with ACD/Labs was the continued adoption of web-based technologies and developing automated structure verification and elucidation platforms. While at ACD/Labs he suggested the possibility of developing a public resource for chemists attempting to integrate internet available chemical data. He finally pursued this vision with some close friends as a hobby project in the evenings and the result was the ChemSpider database ( Even while running out of a basement on hand built servers the website developed a large community following that eventually culminated in the acquisition of the website by the Royal Society of Chemistry (RSC) based in Cambridge, United Kingdom. Tony joined the organization, together with some of the other ChemSpider team, and became their Vice President of Strategic Development. At RSC he continued to develop cheminformatics tools, specifically ChemSpider, and was the technical lead for the chemistry aspects of the Open PHACTS project (, a project focused on the delivery of open data, open source and open systems to support the pharmaceutical sciences. He was also the technical lead for the UK National Chemical Database Service ( and the RSC lead for the PharmaSea project ( attempting to identify novel natural products from the ocean. He left RSC in 2015 to become a Computational Chemist in the National Center of Computational Toxicology at the Environmental Protection Agency where he is bringing his skills to bear working with a team on the delivery of a new software architecture for the management and delivery of data, algorithms and visualization tools. The “Chemistry Dashboard” was released on April 1st, no fooling, at, and provides access to over 700,000 chemicals, experimental and predicted properties and a developing link network to support the environmental sciences. Tony remains passionate about computer-assisted structure elucidation and verification approaches and continues to publish in this area. He is also passionate about teaching scientists to benefit from the developing array of social networking tools for scientists and is known as the ChemConnector on the networks. Over the years he has had adjunct roles at a number of institutions and presently enjoys working with scientists at both UNC Chapel Hill and NC State University. He is widely published with over 200 papers and book chapters and was the recipient of the Jim Gray Award for eScience in 2012. In 2016 he was awarded the North Carolina ACS Distinguished Speaker Award.

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