Archive for category Community Building
This presentation will be given at the Janelia Farm Research Campus, a research campus of the Howard Hughes Medical Institute. The presentation abstract is below.
Despite the availability of many platforms for scientists to connect and share with their peers in the scientific community the majority do not make use of these tools, despite their promise and potential impact and influence on our careers. We are already being indexed and exposed on the internet via our publications, presentations and data and new “AltMetric scores” are being assigned to scientific publications as measures of popularity and, supposedly, of impact. We now have even more ways to contribute to science, to annotate and curate data, to “publish” in new ways, and many of these activities are as part of a growing crowdsourcing network. This presentation provides an overview of the various types of networking and collaborative sites available to scientists and ways to expose your scientific activities online. It will discuss the new world of AltMetrics that is in an explosive growth curve and will help you understand how to influence and leverage some of these new measures. Participating online, whether it be simply for career advancement or for wider exposure of your research, there are now a series of web applications that can provide a great opportunity to develop a scientific profile within the community.
Investigating Impact Metrics for Performance for the US-EPA National Center for Computational Toxicology
This presentation was presented at the American Chemical Society in Philadelphia in August 2016
DAY & TIME OF PRESENTATION: Sunday, August, 21, 2016 from 4:10 PM – 4:30 PM
ROOM & LOCATION: Room 112B – Pennsylvania Convention Center
Title: Investigating Impact Metrics for Performance for the US-EPA National Center for Computational Toxicology
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This work involves computational and data driven approaches that integrate chemistry, exposure and biological data. We have delivered public access to terabytes of open data, as well to a large number of publicly accessible databases and applications, to support the research efforts for a large community of scientists. Many of our contributions to science are summarily described in research papers but to date we have not optimized our contributions to inform altmetrics statistics associated with our work. Critically missing from altmetrics is access to our numerous software applications and web service accesses, as well as the growing importance of our experimental data and models (e.g ToxCast, ExpoCast, DSSTox and others) to the scientific and regulatory communities. This presentation will provide an overview of our efforts to more fully understand, and quantify, our impact on the environmental sciences using a combination of our measurement approaches and available altmetrics tools. This abstract does not reflect U.S. EPA policy.
My blog has been fairly inactive for the past few months, driven primarily by my move from working on cheminformatics at the Royal Society of Chemistry to working at the National Center for Computational Toxicology at the Environmental Protection Agency. While I stopped working on ChemSpider about 18 months before I left RSC (to focus on the developing RSC Data Repository) my interest and focus on data quality and a long-standing interest in “accuracy in chemical structure representations” has never dwindled. At the EPA-NCCT we are very focused on working to produce high quality chemical structure databases, following on from the work of my colleague Ann Richard who initiated work on DSSTox over a decade ago.
It was therefore with great interest that I became aware of the confusion in regards to the chemical structure of BIA-10-2474, a drug that has attracted a lot of interest because of a clinical trial with negative outcomes. I am entering the story late compared to my many time collaborators and friends Sean Ekins, Chris Southan and ALex Clark, but more about their work later. The news to date is best summarized at Derek’s In the Pipeline blog and on David Kroll’s post on Forbes.
Based on my previous history and work with helping to curate chemical structures on Wikipedia (starting one Christmas in 2008) my experience would be that Wikipedia is a GOOD PLACE to source high quality structures, especially after the work invested in curating chemical data over the years. The first structure for BIA-10-2474 that was reported on Wikipedia is shown below.
On January 16th Chris performed his usually thorough examination of structure integrity and links to public sources (he is a master in this domain!) but commented specifically ” The molecular identity of BIA-10-2474 can only be formally verified directly by BIAL or indirectly from regulatory documentation they may have submitted” as the chemical structure itself was inferred from the name.
Nevertheless my friends Sean Ekins and Alex Clark were already investigating what OPEN MODELS may be able to predict about the chemical: See here, here and here. You should be impressed regarding what is possible when running a molecular structure through several Bayesian models in Alex’s mobile app called PolyPharma!
By January 21st Chris was commenting that the structure had changed and highlighted the extract from what was exposed by Figaro and listing the chemical name: 3-(1-(cyclohexyl(methyl)carbamoyl)-1H-imidazol-4-yl)pyridine 1-oxide. Want to know what that name means as a structure? Take the name “3-(1-(cyclohexyl(methyl)carbamoyl)-1H-imidazol-4-yl)pyridine 1-oxide” and paste it into the free online service OPSIN. The results are shown below.
That structure has now found its way to Wikipedia (updated on the 21st January – check out the edits between the two forms of the article here).
Sean Ekins has maintained a running series of blog posts here. Using a stack of openly accessible algorithms and websites Sean has now produced a whole series of predictions for the “final molecule”. Chris Southan has also continued to expand his work and I direct you to his latest blogpost for more information. Nice stuff Chris.
It took days following the news starting to show up regarding the results of the drug trial before the chemical structure was actually identified (i.e. the structure was blinded). How much work, how much confusion was created by having the drug structures blind? We have to imagine that the authorities had faster access to the details!
It is understandable that companies keep their chemical structures hidden. Patents are intentionally obfuscating (with a compound going into a trial commonly hidden among hundreds if not tens of thousands of chemicals that could be enumerated from a Markush structure). Until then Chris Southan will continue to educate the world about how competitive intelligence investigations.
This presentation was given at the ACS Denver meeting on March 22nd 2015 in a CHED Division symposium
Providing Access to a Million NMR Spectra via the web
Antony Williams, Alexey Pshenichnov, Peter Corbett, Daniel Lowe, Carlos Coba
Access to large scale NMR collections of spectral data can be used for a number of purposes in terms of teaching spectroscopy to students. The data can be used for teaching purposes in lectures, as training data sets for spectral interpretation and structure elucidation, and to underpin educational resources such as the Royal Society of Chemistry’s Learn Chemistry. These resources have been available for a number of years but have been limited to rather small collections of spectral data and specifically only about 3000 spectra. In order to expand the data collection and provide richer resources for the community we have been gathering data from various laboratories and, as part of a research project, we have used text-mining approaches to extract spectral data from articles and patents in the form of textual strings and utilized algorithms to convert the data into spectral representations. While these spectra are reconstructions of text representations of the original spectral data we are investigating their value in terms of utilizing for the purpose of structure identification. This presentation will report on the processes of extracting structure-spectral pairs from text, approaches to performing automated spectral verification and our intention to assemble a spectral collection of a million NMR spectra and make them available online.
PITTCON Poster: Using an online database of chemical compounds for the purpose of structure identification
This is a poster I presented at Pittcon on Wednesday March 9th, 2015
Using an online database of chemical compounds for the purpose of structure identification
Online databases can be used for the purposes of structure identification. The Royal Society of Chemistry provides access to an online database containing tens of millions of compounds and this has been shown to be a very effective platform for the development of tools for structure identification. Since in many cases an unknown to an investigator is known in the chemical literature or reference database, these “known unknowns” are commonly available now on aggregated internet resources. The identification of these types of compounds in commercial, environmental, forensic, and natural product samples can be identified by searching against these large aggregated databases querying by either elemental composition or monoisotopic mass. Searching by elemental composition is the preferred approach as it is often difficult to determine a unique elemental composition for compounds with molecular weights greater than 600 Da. In these cases, searching by the monoisotopic mass is advantageous. In either case, the search results can be refined by appropriate filtering to identify the compounds. We will report on integrated filtering and search approaches on our aggregated compound database for the purpose of structure identification and review our progress in using the platform for natural product dereplication purposes.
Yes, I am a Williams. And THAT is an incredibly common surname. But I am an Antony Williams, notice no H in the name, i.e. NOT Anthony. In the field of chemistry there are not many of us around…a couple I know of, but not many overall. Google Scholar does an extremely good job of automatically associating my newly published articles with my Citations profile here: https://scholar.google.com/citations?user=O2L8nh4AAAAJ
I am assuming that this is done by understanding the type of work I publish on, some of the co-author network maps that have been established as my profile has developed etc. I assume that there approach is very intelligent relative to some of the more commonplace searches that have been implemented….certainly the results are GOOD.
I noticed one disastrous example today when our article “ChemTrove: Enabling a Generic ELN to Support Chemistry Through the Use of Transferable Plug-ins and Online Data Sources” was published on the Journal of Chemical Information and Modeling here. Right there to the left of the abstract is an offer to look at other content by the authors.
I was interested to see what else ACS knew about my content so I clicked on my name…which performed this search: http://pubs.acs.org/action/doSearch?ContribStored=Williams%2C+A and provided me with 96 articles by Andrew Williams (mostly), by Aaron Williams, by Anthony Williams (not me) and Allan Williams (to name a few). Eventually I managed to find 3 that were associated with me by searching the list for Antony Williams but none of those I published as Antony J. Williams were recovered.
Also, my colleague Valery Tkachenko is listed as an author with a misspelling as Valery Tkachenkov. What is simply inappropriate in my opinion is how the process involved taking the list of our submitted names..copied below directly from the submitted manuscript and changing them to their own interpretation of how we would want to see our names listed.
Aileen E. Day*†, Simon J. Coles‡, Colin L. Bird‡, Jeremy G. Frey‡, Richard J. Whitby‡, Valery E. Tkachenko§, Antony J. Williams§
Notice that for Aileen and Jeremy the middle initials were expanded, Colin had his middle initial changed from L. to I., Richard, Valery and I had our middle initials dropped and Valery had a v added to his surname. Why not simply copy and paste the names from the manuscript?
I will point out that this is a “Just Accepted” manuscript and likely the changes in names will be caught and edited, especially now I have just pointed them out. “Just accepted” does have some disclaimers:
While they can edit the names to match what we originally provided I don’t think it will fix the issue regarding finding all of my articles on ACS journals as when navigated to one of my other articles here, http://pubs.acs.org/doi/abs/10.1021/es0713072, and did the search from my listed name it found exactly the same 96 hits.
Maybe a thought to use my ORCID profile http://orcid.org/0000-0002-2668-4821 to look for ACS journal articles associated with my name?
Unfortunately the data is already out in the wild as when I claimed the article on Kudos all of the name spelling issues had clearly spilled over via the DOI: https://www.growkudos.com/articles/10.1021%252Fci5005948
Ah…the things that surprise me….or not.
Yesterday I had the privilege of giving a presentation at Research Square in Durham. In terms of an audience, and an environment to present, it was certainly an ideal environment and very recipient audience….but how could it not be with their mission being to provide “research communication without roadblocks”. As the MC for the day commented about when she joined Research Square “I thought “I’d found my peeps””. So many of the conversations over lunch were about commonality of views..and it appears…our networks are so similar….yup, definitely my type of peeps. 🙂
The Benefits of Participation in the Social Web of Science
With the flourishing environment of platforms for sharing data, establishing an online profile and engaging in scientific discourse through alternative modes of publishing and participation, there are numerous potential benefits. However, while many scientists invest significant amounts of time in sharing their activities and opinions with friends and family the majority do not make use of the new opportunities to participate in the developing social web of science, despite the potential impact and influence on future careers. We now have many new ways to contribute to science outside of the classical publishing model. These include the ability to annotate and curate data, to “publish” in new ways on blogs and micropublishing sites, and many of these activities can be as part of a growing crowdsourcing network. Our efforts in this area are already being indexed and exposed on the internet via our publications, presentations and data and increasingly we are being quantified. This presentation will provide an overview of the various types of networking and collaborative sites available to scientists and ways to expose their scientific activities online. Many of these can ultimately contribute to the developing metrics of a scientist as identified in the new world of alternative metrics. Participation offers a great opportunity to develop a scientific profile within the community and may ultimately be very beneficial, especially to scientists early in their career.
A presentation that I am giving around UK universities in September/October 2014
A chemistry data repository to serve them all
Over the past five years the Royal Society of Chemistry has become world renowned for its public domain compound database that integrates chemical structures with online resources and available data. ChemSpider regularly serves over 50,000 users per day who are seeking chemistry related data. In parallel we have used ChemSpider and available software services to underpin a number of grant-based projects that we have been involved with: Open PHACTS – a semantic web project integrating chemistry and biology data, PharmaSea – seeking out new natural products from the ocean and the National Chemical Database Service for the United Kingdom. We are presently developing a new architecture that will offer broader scope in terms of the types of chemistry data that can be hosted. This presentation will provide an overview of our Cheminformatics activities at RSC, the development of a new architecture for a data repository that will underpin a global chemistry network, and the challenges ahead, as well as our activities in releasing software and data to the chemistry community.
Dealing with the Complex Challenge of Managing Diverse Chemistry Data Online to Enable Chemistry Across the World #ACSsanfran
This is my third presentation today at the ACS meeting in San Francisco on 11th August 2014
Dealing with the Complex Challenge of Managing Diverse Chemistry Data Online to Enable Chemistry Across the World
The Royal Society of Chemistry has provided access to data associated with millions of chemical compounds via our ChemSpider database for over 5 years. During this period the richness and complexity of the data has continued to expand dramatically and the original vision for providing an integrated hub for structure-centric data has been delivered across the world to hundreds of thousands of users. With an intention of expanding the reach to cover more diverse aspects of chemistry-related data including compounds, reactions and analytical data, to name just a few data-types, we are in the process of implementing a new architecture to build a Chemistry Data Repository. The data repository will manage the challenges of associated metadata, the various levels of required security (private, shared and public) and exposing the data as appropriate using semantic web technologies. Ultimately this platform will become the host for all chemicals, reactions and analytical data contained within RSC publications and specifically supplementary information. This presentation will report on how our efforts to manage chemistry related data has impacted chemists and projects across the world and will review specifically our contributions to projects involving natural products for collaborators in Brazil and China, for the Open Source Drug Discovery project in India, and our collaborations with scientists in Russia.