Considering a Cheminformatics Discussion Group for the Research Triangle in North Carolina

25 Mar

Dear readers, The audience for this blog is very widely distributed but this post is very geographically specific in that it discusses my interest in starting a cheminformatics discussion group in the Research Triangle. I am thinking that we could have a meeting initially every quarter  and, if there was sufficient interest, we could increase the frequency. There are a number of people involved with cheminformatics in the area and, while I get to see a number of them on a fairly regular basis, it is rarely as a collective group and that is when some of the magic of collaborative thought happens – when a discussion between two parties triggers another person into commenting and the conversation that ensues can go in very interesting directions. I’ve been involved in many such conversations!

In the Triangle we have lots of people involved in cheminformatics and what I would call “advanced data handling” associated with chemistry. We have the universities in the area (Duke, University of North Carolina, North Carolina State University, etc.), we have many companies using cheminformatics (GSK, BASF, Metabolon, to name just three) and government labs such as the EPA and NIEHS dealing with some of the complexities of managing chemistry related data. So, why not bring us together and share experiences, best practices and, even, data! We are also not so far from the government labs in Washington where there are enormous investments in cheminformatics and bioinformatics and we could invite in guest speakers to come and tell us about some of the work they are doing.

Of course, there is no point in throwing a party if no one would show up so this initial blog post is to see whether there is interest in attending a cheminformatics discussion group. The logistics of when, where it would be hosted, how long etc. will be defined once interest is defined.

Because community grows from participation please DO comment on this blog as to whether you would be interested in showing up. The more people that indicate interest the greater the chance that more people would choose to participate. So, simply add a comment, with your name and institutional name, that you would be interested in attending. Also, please pass on the link to this blog post to others and lets see if we can organize ourselves into a community of participation!


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.

Posted by on March 25, 2012 in Cheminformatics Discussion Group


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