Presentation at SETAC Rome Non-Target Screening for Chemical Discovery

17 May

I have the pleasure of collaborating with Emma Schymanski and we are literally in daily contact bouncing ideas regarding how to improve the state-of-the-science and informatics for Mass Spectrometry Non-Target Screening. We are both actively out at conferences representing the effort and are iteratively moving things forward (with so many other colleagues we get to work with) so that each presentation reports on the latest developments. Emma presented in Rome this week at the SETAC Europe 28th Annual Meeting and had the chance to show the work that has been going on to integrate the CompTox Chemistry Dashboard and MetFrag. More on that will be reported in detail soon but for now her slides from the meeting are available on SlideShare and embedded here.


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.

One Response to Presentation at SETAC Rome Non-Target Screening for Chemical Discovery

  1. Emma Schymanski

    May 17, 2018 at 2:25 pm

    Thanks Tony! It’s been a pleasure to work with you and Christoph as well as everyone else to finally get this happening! Great that we were able to integrate toxicity data into MetFrag within the timeframe of the SOLUTIONS project … one item of our wishlist that was evading us a while, make it all the more satisfying when done … plus mixtures as well 😉 Wish you’d been there to get the audience feedback!


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