Call for Abstracts for ACS Spring 2018 Symposium: “Open Resources for automated structure verification and elucidation”

20 Sep

I have the pleasure of hosting a symposium with Emma Schymanski at the Spring 2018 ACS National Meeting in New Orleans as outlined below. Our expectations are that we will have a full day of stimulating presentations and discussions regarding how Open Resources, specifically data and software, can support automated structure verification and elucidation. If this is an area of research for you please submit an abstract to the ANYL division listed at

Open Resources for automated structure verification and elucidation

Antony J. Williams1 and Emma L. Schymanski2
1National Center for Computational Toxicology, US EPA, Research Triangle Park, Durham, NC, USA.
2Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, Campus Belval, Luxembourg.
Cheminformatics methods form an essential basis for providing analytical scientists with access to data, algorithms and workflows. There are an increasing number of free online databases (compound databases, spectral libraries, data repositories) and a rich collection of software approaches that can be used to support automated structure verification and elucidation, specifically for Nuclear Magnetic Resonance (NMR) and Mass Spectrometry (MS). This symposium will bring together a series of speakers to overview the state of data, tools, databases and approaches available to support chemical structure verification and elucidation. The session will cover the different databases and libraries available and examine the issues of data quality and curation. We intend to provide attendees with details regarding availability (both online and offline), utility and application of various tools and algorithms to support their identification and interpretation efforts. We will focus especially on the availability of Open systems, data and code with no limitations to access and reuse, yet reflect critically on the potential limitations and future needs of Open approaches. Case studies will demonstrate the potential for cheminformatics to enable single-structure elucidation through to high throughput, untargeted data discovery approaches. This work does not necessarily reflect U.S. EPA policy.

Emma Schymanski and Antony Williams,
Chairs of the Open Resources for automated structure verification and elucidation symposium,
ANYL Division, ACS Spring Meeting 2018, New Orleans


About tony

Founder of ChemZoo Inc., the host of ChemSpider ( ChemSpider is an open access online database of chemical structures and property transaction based services to enable chemists around the world to data mine chemistry databases. The Royal Society of Chemistry acquired ChemSpider in May 2009. Presently working as a consortium member of the OpenPHACTS IMI project ( This focuses on how drug discovery can utilize semantic technologies to improve decision making and brings together 22 European team members to develop an infrastructure to link together public and private data for the drug discovery community. I am also involved with the PharmaSea FP7 project ( trying to identify new classes of marine natural products with potential pharmacological activity. I am also one of the hosts for three wikis for Science: ScientistsDB, SciMobileApps and SciDBs. Over the past decade I held many responsibilities including the direction of the development of scientific software applications for spectroscopy and general chemistry, directing marketing efforts, sales and business development collaborations for the company. Eight years experience of analytical laboratory leadership and management. Experienced in experimental techniques, implementation of new NMR technologies, walk-up facility management, research and development, manufacturing support and teaching. Ability to provide situation analysis, creative solutions and establish good working relationships. Prolific author with over a 150 peer-reviewed scientific publications, 3 patents and over 300 public presentations. Specialties Leadership in the domain of free access Chemistry, Product and project management, Organizational and Leadership development, Competitive analysis and Business Development, Entrepreneurial.
Leave a comment

Posted by on September 20, 2017 in Uncategorized


Leave a Reply

%d bloggers like this: