Author Archive

The National Chemical Database Service Allowing Depositions   4 comments

The UK National Chemical Database Service (available here) has been online a few years now, since 2012. When I worked at RSC I was intimately involved in writing the technical response to the EPSRC call for the service and, in this blog, I outlined a lot of intentions for the project. A key part of […]

Posted October 20, 2017 by tony in Uncategorized

Call for Abstracts for ACS Spring 2018 Symposium ” Applications of Cheminformatics to Environmental Chemistry”   Leave a comment

Grace Patlewicz and I have the pleasure of hosting a symposium at the Spring 2018 ACS National Meeting in New Orleans as outlined below. We believe that a presentation from you would enhance the line-up for the gathering and encourage you to consider our invitation. Our expectations are that we will have a full day […]

Posted September 20, 2017 by tony in Uncategorized

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

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 […]

Posted September 20, 2017 by tony in Uncategorized

Online networking, data sharing and research activity distribution tools for scientists   Leave a comment

This is just a short post, and I need to write more when I have time, about the result of a writing collaboration with Lou Peck and Sean Ekins on an article entitled “The new alchemy: Online networking, data sharing and research activity distribution tools for scientists” (http://dx.doi.org/10.12688/f1000research.12185.1). This took a LONG time to get […]

Posted August 8, 2017 by tony in AltMetrics, ImpactStory

Predicting organ toxicity using in vitro bioactivity data and chemical structure   Leave a comment

I get to work with some great scientists in my job. I am getting to work on projects that a couple of years ago were way out of my depth. Let’s be honest, I have no formal training as a toxicologist and my training is formally as an analytical scientist, then cheminformatician, then into publishing […]

Posted August 6, 2017 by tony in EPA Presentations

Open Science for Identifying “Known Unknown” Chemicals http://dx.doi.org/10.1021/acs.est.7b01908   Leave a comment

I am happy to announce the publishing of an article regarding “Open Science for Identifying “Known Unknown” Chemicals” at http://dx.doi.org/10.1021/acs.est.7b01908. I have been involved with two other articles about the identification of “Known Unknowns”. The first one was a ChemSpider article: “”Identification of “known unknowns” utilizing accurate mass data and ChemSpider”. Journal of The American […]

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning   Leave a comment

Recently we published on the curation of physicochemical data sets that were then made available as Open Data. The work was reported in: “An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modeling, SAR and QSAR in Environmental Research, K. Mansouri, C.Grulke, R. Judson and A.J. Williams, SAR […]

Posted February 19, 2017 by tony in Publications and Presentations

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How Poor Altmetrics are for my old articles…   Leave a comment

In preparation for a talk later this week I have been investigating adding Altmetric and Plum analytics scores into my online CV as we as Kudos Resources. I would expect that Altmetric scores would be VERY low for old articles as they were published way before the social networking tools existed. However, the Plum Widget […]

Posted January 10, 2017 by tony in AltMetrics

Add Altmetric and PlumX scores and Kudos Resources to your online CV   Leave a comment

Over the weekend I spent a little time working to integrate Altmetric and PlumX scores to my online CV here on my blog. I also integrated my Kudos resources associated with an article directly into the CV.it’s a breeze and requires only that you have DOIs for your article. See below for how ONE article […]

Posted January 9, 2017 by tony in AltMetrics, Kudos, ORCID

Comparing the EPA CompTox Dashboard with ChemSpider for MS-based Structure Identification   Leave a comment

It’s almost ten years, this April, since ChemSpider was released to the public at the 233rd ACS meeting in Chicago. For two years, prior to being acquired by RSC in May 2009, we worked very closely with a number of mass spectrometry vendors including Waters (Micromass), Thermo and Agilent. I always considered that the work that we […]

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