ORCID 0000-0002-2668-4821
United States
Environmental Protection
Agency
Profile Building, Research Sharing
and Data Proliferation using Social
Media Tools for Scientists
KU DOS^
Greater Research Impcct Access and discuss publications
Read publications for free and join open
iions with the authors and other experts.
rg
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0
Create exposure for your work
Share your work from any 3lage of tne research
cycle to gain visibility and citations.
Linked
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VJT ANALYTICS
Antony Williams
Center for Computational Toxicology and Exposure
Disclaimer: The views expressed in this presentation are those of the author(s) and do not necessarily represent the views or policies of the U.S.
Environmental Protection Agency, nor does mention of trade names or products represent endorsement for use.
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All slides will be made available later
•Contact me directly if I can help -
williams.antonv@epa.gov
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Various Versions of This Talk
www.slideshare.net/AntonvWilliams
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Building an Online Profile Using
Social Networking Tools
03 Added to profile
Building an Online Profile Using Soc....
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OPERA A OSAR tool tor
ptiySicoClterniCAl properties Arid
•nvhMtiMNtal tale ptediclions
1 vVa
ed Added to profile
OPERA: A QSAR tool for physicoche...
4 weeks ago, 25 slides
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EPA CompTox Chemistry Dashboard - an
onfcne resource for environmental chemists
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13 Added to profile
Twenty live years in chenmlnlormatics -
a career path through a diverse series
of roles and responsibilities
Ats> HUans
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EPA CompTox chemistn/ dashboard .
1 month ago, 38 slides
Twenty Five Years in Cheminformatic..
1 month ago, 26 slides
Mobilizing EPA's Comptox Chemistry..
1 month ago, 1 slide
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&GRA ^ related publication...
United States
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C FlOOOResearch F1 OOOResearch 2017, 6:1315 Last updated: 19 DEC 2018
*> Check for updates
OPINION ARTICLE
The new alchemy: Online networking, data sharing and research
activity distribution tools for scientists [version 1; referees: 2
approved, 1 approved with reservations]
Antony J. Williams 1, Lou Peck 2, Sean Ekins 3
National Center for Computational Toxicology, Environmental Protection Agency, Durham. NC, 27711, USA
2Lou Peck Consulting, Swansea, SA4 3JQ, UK
Collaborations Pharmaceuticals, Inc., Raleigh, NC, 27606, USA
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Some Questions for you...
Show of hands please...
- How many of you have an ORCID?
- How many of you have Linkedln?
- How many of you have SlideShare?
- How many of you have published >3 papers?
- How many of you share your work online?
Office of Research and
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"gL. Who markets your work???
Agency ^
If not you, then who?
• "It's not the job of researchers to become
experts in public relations — that's why
universities have press offices, says Matt
Shipman, research communications lead at
North Carolina State University in Raleigh.
But he recommends scientists toot their
own horns as well."
• http://www.nature.com/news/kudos-promises-to-help-scientists-promote-their-papers-to-new-audiences-1.20346
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&EPA
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Environmental Protection
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My Hopes for Today
Encourage you in the "era of participation"
Provide an overview of some tools available
Share some stories, statistics and strategies
Encourage you to "share for the sake of
community/science as well as for yourself
OUTCOMES
You will claim an ORCiD
You will invest ~2 hours per month on your profile
You have a bigger "Impact" online....
Office of Research and
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> Rft ORCID - The Scientists SSN
United States
Environmental Protection
Agency
ORCID
Connecting Research
and Researchers
Antony Williams
ORCID ID
3 ore id. org/0000-0002-2668-482 [
Office of Research and
Development
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**S!?L.0, What's the value of ORCID?
Agency
• ORCIDs are now expected for many publications
Antony J. Williams Lou Peck ^2, Sean Ekins
• Single click through to your ORCID page - how
rich is your ORCID biography??? See
https://orcid.org/0000-0002-2668-4821
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oEPA
Publishers Requiring
ORCIDs...
United States
Environmental Protection
Agency
https://orcid.org/content/mandating-orcid-publication-
workflows-open-letter
Requiring ORCID in Publication Workflows: Open Letter
Major publishers have committed to requiring ORCID iDs in the publishing process for their
journals and invite other publishers to do the same.
In November, 2015, a group of publishers asked ORCID to help facilitate communications about their
plans to require authors to use an ORCID iD, including hosting this open letter explaining their rationale,
developing best practices for using iDs in publishing, and maintaining the signatory list. The publishers'
goal is to encourage others to join them in supporting the adoption of ORCID. Publishers signing this
open letter are committing to requiring ORCID iDs during 2016 following specific implementation
standards.
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It's a Scientists SSN - use
Environmental Protection
Agency
Go <|li
it in various places
0000-0002-2668-4821 1
All Maps Shopping Images News More Settings Tools
About 704 results (0.27 seconds)
Antony Williams (0000-0002-2668-4821) - ORCID | Connecting ...
https://orcid.org/0000-0002-2668-4821 ~
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 ...
You've visited this page many times. Last visit 3/7/19
Antony John Williams, 0000-0002-2668-4821 - Google Scholar Citations
scholar.google.com/citations?user=02L8nh4AAAAJ&hl=en T
B Lam, A Baer, M Alaee, B Lefebvre, A Moser, A Williams, AJ Simpson. Environmental science &
technology 41 (24), 8240-8247, 2007.155, 2007. Smart phones ...
You've visited this page 3 times. Last visit: 8/20/18
Antony Williams - Academic Karma
academickarma.org/0000-0002-2668-4821 T
0000-0002-2668-4821. Keywords: nmr. chemistry, chem spider.
computer_assisted_structure_elucidation. cheminforrnatics. systematic_namimg. open_data.
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*>EPA
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Environmental Protection
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Use ORCID on all products
Use your ORCID on everything you produce that
will be indexed:
-Presentations
-Posters
-Your profiles
= Go gle Scholar
Antony John William
5,
0000-0002-2668-4821
I FOLLOWING
National Center of Computational Toxicology, Environmental Protection Agency
Verified email at epa.gov - Homepage
Chemistry Cheminformatics Nuclear Magnetic Resonance Drug Discovery
Office of Research and
Development
@
ChemSpider: an online chemical information resource
HE Pence. A Williams
Journal of Chemical Education 87 (11), 1123-1124
Open PHACTS: semantic interoperability for drug discovery
AJ Williams, L Hariand, P Groth, S Pettifer, C Chichester EL Willighagen, ...
Drug discovery today 17 (21-22), 1188-1198
Online chemical modeling environment (OCHEM): web platform for data storage, model
development and publishing of chemical information
I Sushko. S Novotarskvi. R Korner AK Pandev. M Rudp. W Teetz.
Cited by
Citations
h-index
i10-index
All
6833
45
142
VIEW ALL
Since 2014
3877
30
97
2012 2013 2014 2015 2016 2017 2018 2019
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Google will index all of your
works...even if ORCID doesn't
C^oogle
0000-0002-2668-4821
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4, q
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All
Maps Shopping
Images
News More
Settings Tools
j|i Collections SafeSearch -
A Question to Start..
Wno m ll>9 room has an ORCIO'
DISTINGUISH YOURSELF IN
THREE EASY STEPS
ChemConnectof
0000-0002-2658-4821
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EPA Cortip To* Chemistry Dashboard - an
online resource lor environmental chemists
Antony WiKams, Dsns Omikr, ttnnifer Smith. Kame!
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New Horizons..
Lets map together all historical chennstry data
and build systems to integrate it
Heefc, let s integrate chemistry and biology
dala and add in disease data too
Let s model the data and see If we can extract
new relationships - quantitative and qualitative
Let's make it all available on the web .
4
Web-based access to experimental and
predicted data (or environmental late,
transport and toxicity data
Antony WWfeWw1. Matter*. Voie'y tlochenko',
fbsnel Mo-rtvourr* arsi Cbtn Gruft*-
promise of a chemistry data repository .
slideplayer.com
EPA CompTox Chemistry Dashboard - an .
slideplayer.com
promise of a chemistry data repository .
slideplayer.com
ChemConnector on Twitter: "First talk ...
twitter.com
Who is NCCT?
Contact
Here's why they are useful...
cur©
Driving needs for analytical data
exchange standards and the potential
Impacts on the chemical sciences
Antony Williams
National Center lot CofnpudaiQnaf Tculaolog,- - salt of ERA.&
Olfctfl o* Research and Development
Reioarch driver by EPA 8 Chemical Saktty tor SMtmtiab&ty
R&s#arcti Program
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Goal • To Identity eovnoocnenLal chemical
exposures thai disrupt bioioijcai
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Antony Williams
US EPA Offlc* ol a«!d Davetopmen!
NatoonaJ Center Itx Conpulaliona Toxicology iNCCTl
ORCID f
Office of Research and
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Think about it
Environmental Protection B ¦¦¦¦¦¦% w> I w ¦ ¦ ¦
Environmental Protection
Agency
100s if not 1000s of hours of research behind a paper.
How much work is the PUBLISHER going to do to make
sure people find out about your article?? How do you
find out about an article???
• Shouldn't YOU and your CO-AUTHORS invest some
time in getting it out to the network???
• A presentation given to a small room of people has a
lifetime of "20-30 mins". A presentation shared online
for all to see lives a lot longer. An article shared in the
network has a much wider audience.
Office of Research and
Development
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Scientists are Evaluated: "Statistics"
Agency
•Research datasets
•Scientific software
•Publications - peer-reviewed and many others
•Posters and presentations at conferences
•Electronic theses and dissertations
•Performances in film and audio
•Other forms of research
•CAVEAT: Make sure you are share
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United States
Environmental Protection
Agency
Linkedln
The MOST BASIC Career Networking Tool
OPEN
DATA
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transparency
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Antony Williams
Scientist at National Center of Computational Toxicology at
EPA
Wake Forest North Carolina
Add profile section
More...
US Environmental Protection
Agency (EPA), National Cent..
jjl University of London
PI See contact info
jftfc See connections (500+)
Office of Research and
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http://wwwJinkedin.com/in/AntonvWilliams
-------
My primary project at present...
Environmental Protection I w u m I
Agency
vvEPA
United States
Environmental Protection Home Advanced Search Batch Search Lists v Predictions Downloads
Agency
875 Thousand Chemicals
Product/Use Categories Assay/Gene
Q Search for chemical by systematic name, synonym, CAS number. DTXSID or InChlKev
~ Identifier substring search
See what people are saying, read the dashboard comments!
. Cite the Dashboard Publication click here
Latest News
Read more news
A YouTube video regarding using the Dashboard for Non-Targeted Analysis
March 7th, 2018 at 9:43:36 AM
A YouTube video discussing the application of the CompTox Chemistry Dashboard to support non-targeted analysis by mass spectrometry is
available. This short video summarizes the advantages of the dashboard in terms of data quality and focused data set for environmental non-
targeted analysis. View it here on Youtube
Office of Research and
Development
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""SSl_ Ability to Highlight Projects
Agency + W W
"y Projects
The CompTox Chemicals Dashboard
Dec 2015 - Present
The CompTox Chemicals Dashboard is an integration hub for chemistry and biology data of interest to
environmental scientists and toxicologists. The dashboard was released as a beta on April 1st 2016 and
formally as version 1 to the community in August 2016, The dashboard is free to use and presently
provides access to data for -875,000 chemicals.
The definitive article regarding the development of the dashboard is published in the Journal of
Cheminformatics as https://jcheminf.biomedcentral.eom/articles/10.1136/s13321-017-0247-6.
There are a number of derivative and related articles that have come from the related research and
application development. These include:
1) OPERA models for predicting physicochemica! properties and environmental fate endpoints -
https://jcheminf.biomedcentral.eom/articles/10.1186/sl 3321 -018-0263-1
2) An automated curation procedure for addressing chemical errors and inconsistencies in public datasets
used in QSAR modelling https://doi.org/iai 080/1 Q62936)C20mi 253611
3) Generalized Read-Across (GenRA): A workflow implemented into the EPA CompTox Chemicals
Dashboard https://wwAaltex.org/index.php/altex/article/vievv/1202
4) A Chemical Category-Based Prioritization Approach for Selecting 75 Per-and Polyfluoroalkyl Substances
(PFAS) for Tiered Toxicity and Toxicokinetic Testing https://ehp.niehs.nih.gov/doi/10.1289/EHP4555
Other creators
ne-0
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^epa
Manage Articles Here Too...
United States
Environmental Protection
Agency
E>
64
Publications
Generalized Read-Across (GenRA): A workflow implemented into the EPA CompTox Chemicals ^
Dashboard
Feb 4,2019 * ALTEX-Altematives to animal experimentation
Generalized Read-Across (GenRA) is a data driven approach which makes read-across predictions on the
basis of a similarity weighted activity of source analogues {nearest neighbors). GenRA has been described
in more detail in the literature (Shah et a I., 2016; Helman et al„ 2018). Here we present its implementation
within the EPA's CompTox Chemicals Dashboard to provide public access to a GenRA module structured
as a read-across workflow. GenRA assists researchers in identifying source analogues, evaluating their
validity and making predictions of in vivo toxicity effects for a target substance. Predictions are presented
as binary outcomes reflecting presence or absence of toxicity together with quantitative measures of
uncertainty. The approach allows users to identify analogues in different ways, quickly assess the
availability of relevant in vivo data for those analogues and visualize these in a data matrix to evaluate the
consistency and concordance of the available experimental data for those analogues before making a
GenRA prediction. Predictions can be exported into a tab-separated value (TSV) or Excel file for additional
review and analysis (e.g., doses of analogues associated with production of toxic effects), GenRA offers a
new capability of making reproducible read-across predictions in an easy-to use-interface.
Other authors
£ 1#
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Your Postings Get Networked
Environmental Protection
Environmental Protection
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"^EompTox Chemicals Dashboard Release March 2019 ^
397 views 3 reshares
A
m.
David Grawoig, Ph.D. • 1st
Enireprerejr ~ Seert'st ~ RNA-drjg discovery expert
2d
Antony Williams
Scientist at National Certer of Computationa Toxicology at EPA
3d
A new version of the #CompTox Chemicals dashboard was released today in time for #sot2019. A summary overview of what's new is on #SlideShare
at
*nta.va<«9 CompTox Chemicals Dashboard Release March 2019
'** siideshare.net
1 Lite
O Kamel Mansouri • 1st
V Lead Compjtat'oral Chem'st at integrated Laboratory Systems, Ire. (ILS)
^ 2d ¦ Edited
New OPERA (https://lnkd.in/eX5BtBj) predictions as well as CERAPP (https://lnkd.in/edt87EG) and CoMPARA (https://lnkd.in/eWpQzjK) data are
available on the #CompTox Chemicals dashboard and ICE (https://lnkd.in/epW6jYy). Visit us at #sot2019 #ToxExpo for more info.
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Ask for Recommendations
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liams
be discovered for you
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Ask your connections to recommend you
o
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What do you want to be recommended for?
Scientist in the National Center of Computational T J
Who do you want to ask?
Your connections: (You can add up to 3 people)
Jeff Edwards x
o
Jeff Edwards
What's your relationship?
You worked with Jeff in the same group
What was Jeffs position at the time?
Software Architect & Engineer at US EPA
o
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Subject:
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Ask for "Endorsements'
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Chemistry
Analytical Chemistry
Drug Discovery
NMR
Science
Ch em informatics
Strategy
Lifesciences
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Antony also knows about.
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Start-ups Organic Chemistry ^ Product Management
Pharmaceutical Industry Competitive Analysis H Biochemistry
Blogging Q Entrepreneurship Q Informatics |Q Mass Spectrometry
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Instant Summary as a PDF
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j
ml
Antony Williams /
Scientist at National Center of Computational Toxicology
at EPA
Raleigh-Durham, North Carolina Area Publishing /
Current US Environmental Protection Agency (EPA),
ChemConnector
previous Royal Society of Chemistry, ACS Division of Chemical
Information. ChemZoo
Education University of London /
View profile as
~ hitps://www. linked in. do nv'in/a nto nywillia ms
Add a section to your profile - be discovered for your|
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Antony Williams
Scientist at National Center of Computational Toxicology at EPA
tony27587@gmail.com
Linked El
75 people have recommended Antony
"Antony is an exteremely efficient Business Leader, always pushing ahead with great ideas, lots of attention
to detail and inexhaustible energy. I had the pleasure of working with Antony introducing eHiTS Lightning
to the market, he helped to setup roundtable meetings, organized presentations to Universities as well as
potential Customers. I was particularly impressed with his ability to correct an improve presentation and
publication materials with astonishing efficiency. He also has a great sense of humor, making business
dinners and social networking so much more fun. Antony earns my highest recommendation."
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358 SlideSfiares
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Q Raleigh-Durham, North Carolina Area, North Caro
, United States
0 www.cheiriconnector.com
Over the past decade I held many
responsibilities including ttie direction of ttie
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.
US Environmental Protection Agency (EPA), National Center for Computational Toxicoloj Embed
http://www.orcid.orgiCl000-0002-2668-4821
Translating research into practical tools:
A case study of GenRA,
a new read-across tool
Antony Williams1, George Helman1, Jeff Edwards', Jeremy Dunne',
Imran Shah1 and Grace Patlewicz1
1) National Center far Computational Tmacotogy, U.S. Envimnmentai Protection Agency, RJP, NC
21 Ook toitftute ofSattKt owl fducote/i (01ltS>£) Research Participant RTP. WC
7?w views etpiKsod.'n JTafc pnnsanMon ara those at the author aoddo nci necossstriy ipffipgCOT* vaws at poAews at the US EPA
August 2018
ACS Fall Meeting, Boston
1 of 26 ^
Translating research into practical tools: A case study of GenRA, a new read-across tool
224 views
Presentations 28B
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67
0
0
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Sharing your works online
can get 1000s of views
US ^ivironmental
Protection Agency (EPA).
National Center for
Computational Toxicology
Edit profile
358 SiideShares
268 Followers
1 Clipboard
288 presentations
documents videos infographics
How to Build an Qnfene
Profile a aSocntat
Mm hi*
How to build an
online profil...
5 years ago
2,514 views
Edit
Mobilizing Chemistry
- Chemis...
8 years ago
24,187 views
Edit
The potential benefits
of mak...
4 years ago
4,867 views
Edit
Latest
Most Popular
•* ****
Social Networking
Tools for N...
7 years ago
4,188 views
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imt* (mv*""
r.did<«shaw* npt/Antn
Integrating and
curating inte...
7 years ago
3,672 views
Online Resources to
Support O...
7 years ago
2.520 views
ii'K
The Po£iifc*t>« and Prttafc at
internet Baud Chcmtal o«u
Aito'r
The Possibilities and
Pitfall...
6 years ago
3.281 views
£
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Chemistry made
mobile - the e...
6 years ago
1,525 views
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*>EPA
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Environmental Protection
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Analytics
Summary
Views
Actions
Viewers
Export
All Uploads
Social Shares
369 uploads ~
1w 1m 3m 6m 1y
Mar 26.2019-Apr 25.
TOTAL VIEWS
3,091
SLIDESHARE ACTIONS
9
26. Mar 20. Mar 30. Mar l.Apr 3. Apr 5. Apr 7. Apr 9. Apr 11. Apr 13.)
Views
Office of Research and
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Top content
Name
Views
Chemical identification of unknowns in high resolution
mass spectrometry using the CompTox Chemicals
Dashboard
240
Structure identification by Mass Spectrometry Non-
Targeted Analysis using tfie US EPA's CompTox
Chemistry Dashboard
1S9
New developments in delivering public access to data
from the National Center for Computational Toxicology at
the EPA
189
US EPA CompTox Chemistry Dashboard as a source of
data to fill data gaps for chemical sources of risk
185
Development of a Tool for Systematic Integration of
Traditional and New Approach Methods for Prioritizing
Chemical Lists
183
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United States
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Agency
Slideshare
All Uploads
TOTAL VIEWS
83,995
385
10k
8k
4k
2k
Ok
Nov 115 Dec'15 Jan'16 Feb'16 Mar'16
Office of Research and
Development
Highly Accessed
304 uploads ~
Oct 10, 2015 -Oct 9. 2016
May'16 Jun'16 Jul "1 6 Aug '1 6 Sep'16 Oct'16
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Slideshare - NOT Just Slides
Presentations
65 Documents
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Latest
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§3
3D printing crystal
structure...
8 months ago.
1207 views
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Why
High-Throughput
Screening...
9 months ago.
234 views
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Dispensing
Processes Impact
A...
1 year ago.
406 views
Edit
ChemSpider as a
hub for onlin...
2 years ago,
271 views
Edit
Revisiting the nmr
assignment...
2 years ago,
328 views
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Structure revision of
asperji...
2 years ago,
119 views
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Elucidating
undecipherable ch.
2 years ago,
286 views
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Using indirect
covariance spe.
2 years ago,
182 views
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Antony Williams*, Kamel Mansoun, Ann M. Richard and Chns Gailke
U.S. Environmental Protection Agency, Office of Research and Development, National Center for Computational Toxicology (NCCT), Research Triangle Part, NC
Oak Ridge Institute for Science and Education (ORJSE) Parbopant Research Triangle Park, NC
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Environmental health perspectives 127 (01), 014501
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I am presently a Computational Chemist at the National Center for Computational Toxicology with
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the founders of the ChemSpider database (http://www.chemspider.com),one of the top chemistry
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^ Antony John Williams • Christopher M Grulke - Mansouri Ka
Goal: The CompTox Chemicals Dashboard is a web-based application ti
chemistry and biology data of different types including experimental am
and fate and transport data, in vivo and in vitro toxicity data, real time pr
across approaches. The dashboard, available at https://comDtox.epa.QC
data for 875,000 chemicals as of March 2019
Date: 30 March 2016
Lab: Russell Scott Thomas's Lab
You
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New update to CompTox Chemicals Dashboard rel
March 2019
An update to the dashboard has been released in March 2019 to coincide with t
of Toxicology and American Chemical Society Spring meetings. Six months of e
resulted in the addition of 110,000 new chemical substances being added (brine
total of chemical substances to 876k), improved support for Toxcast bioassay c
(integrating data from the invitroDB_v3 release), the addition of multiple chemic
new user interface enhancements across the application. A list of release notes
available for review at httDsV/comDtox.eoa.aov/dashboard/comDtox release m
Pi comctox release notes.pdf 48.4" KB
EPA's non-targeted analysis collaborative trial (ENTACT): genesis,
design, and initial findings
Article Dec 2018
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Williams
Jon R. Sobus • Christopher M Grulke - [,..] - @ Antony John
In August 2015, the US Environmental Protection Agency (EPA) convened a
workshop entitled "Advancing non-targeted analyses of xenobiotic chemicals in
environmental and biological media."The purpose of the workshop was to bring...
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1 Recommendation • 80 Reads ¦ 3 Citations
"MS-Ready" structures for non-targeted high-resolution
mass spectrometry screening studies
Article Dec 2018
n Andrew McEachran - &' Mansouri Kamel • Christopher M
Grulke - [...] © Antony John Williams
Chemical database searching has become a fixture in many non-
targeted identification workflows based on high-resolution mass
spectrometry (HRMS). However, the form of a chemical structure...
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AntonyJ Williams
United States Environmental Protection Agency, National Center of Computational Toxicology.
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Research Interests: Chemistry, Nuclear Magnetic Resonance, Cheminformatics.
Drug discovery and Chemi nformatics, Collaborative Design,
Analytical Chemistry, and E Science
About:
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EPA Comptox Chemistry Dashboard "MS-Ready" File
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17.02.2017, 11:27 by Antony Williams
The EPA CompTox Chemistry Dashboard (at https://cornptox.epa.gov) can be used by
mass spectrometrists for the purpose of structure identification. A normal formula search
would search the exact formula associated with any chemical, whether it include
solvents of hydration, salts or multiple components. However, mass spectrometry
detects ionized chemical structures and molecular formulae searches should be based
on desalted, and desolvated structures with stereochemistry removed. We refer to these
as "MS ready structures" and the MS-ready mappings are delivered as Excel
Spreadsheets containing the Preferred Name, CAS-RN. DTXSID, Formula, Formula of
the MS-ready structure and associated masses, SMILES and InChl Strings/Keys.
REFERENCES
• http://Hnk.springer.com/article/10.1007/s00216-016-0139-z
203
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CATEGORIES
• Cheminformatics
• Cheminformatics and Quantitative Structure-
Activity Relationships
• Analytical Spectrometry
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Over the past decade I held many responsibilities including the direction of the
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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,
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Identifying known unknowns using the US EPA's
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First Online: 16 December 2016
DOI: 10.1007/s00216-016-0139-Z
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McEachran, A.D., Sobus, J.R. &
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(2017) 409: 1729. doi:10.1007./s00216-
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Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard
Overview of attention for article published in Analytical & Bioanalytical Chemistry, December 2016
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Antony John Williams, 0000- ' Edit
0002-2668-4821
National Center of Computational Toxicology Environmental Protection Agency
Chemistry: Cheminformatics, Nuclear Magnetic Resonance, Drug Discovery
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Identification of "Known Unknowns" Utilizing Accurate Mass Data and
ChemSpider
J Little, A Williams, V Tkachenko, A Pshenichnov
Imirnal nf tho Amoriran Qnriot\/ nf Mstcc Qricirtrrvmcifr\/ "yx 17Q
82 * 2012
Title + Add — More 1-20
Cited by
Year
ChemSpider: an online chemical information resource
U HE Pence, A Williams
Journal of Chemical Education 87 (11), 1123-1124
186
2010
Open PHACTS: semantic interoperability for drug discovery
AJ Williams, L Harland, P Groth, S Pettifer, C Chichester, EL Willighagen,
Drug discovery today 17 (21), 1188-1198
146
2012
In silico repositioning of approved drugs for rare and neglected diseases
I - S Ekins, AJ Williams, MD Krasowski, JS Freundlich
Drug discovery today 16 (7), 298-310
118
2011
Major structural components in freshwater dissolved organic matter
L B Lam, A Baer, M Alaee, B Lefebvre, A Moser, A Williams, AJ Simpson
Environmental science & technology 41 (24), 8240-8247
93
2007
Online chemical modeling environment (OCHEM): web platform for data
storage, model development and publishing of chemical information
I Sushko, S Novotarskyi, R Komer, AK Pandey, M Rupp, W Teetz,
Journal of computer-aided molecular design 25 (6), 533-554
86
2011
Google Scholar
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Since 2011
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35
106
2688
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78
2008 2009 2010 2011 2012 2013 2014 2015 2016
Co-authors Edit..
Kirill Blinov
Sean Ekins
Mikhail Elyashberg
Valery Tkachenko
Gary E. Martin
Alex M. Clark
Carole Goble
Lee Harland
Egon Willighagen
Andrew SID Lang 0000-0002-9922-14..
Chris Evelo
Yegor Smurnyy
Paul Groth
Tatiana Churanova
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4684
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120
Since 2011
3167
29
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2008 2009 2010 2011 2012 2013 2014 2015 2016
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EXPERIENCE WITH NASAL POSITIVE AIRWAY PRESSURE
IN SLEEP-APNEA
AJ WILLIAMS. S SANTIAGO. E PRESCOTT
CLINICAL RESEARCH 33 (1), A83-A83
COMPARISON OF LUNG-FUNCTION IN IDENTICAL-TWINS
DISCORDANT FOR SMOKING
AJ WILLIAMS. J CHOU, J KINNEY
CLINICAL RESEARCH 32 (2), A438-A438
OBSTRUCTIVE AIRWAYS DISEASE IN RHEUMATOID-
~ ARTHRITIS (RA)
AJ WILLIAMS, T PIETUCK, R CONSTANZ, J CHOU, J KINNEY
CLINICAL RESEARCH 30 (2). A439-A439
Analysis of the energy resources and demand of Western
Europe. Final technical report, Jun 1974-Mar 1975
JF Schneider, KD Dance, RC Lind, RB Ryan, AR Williams
Science Applications, Inc., McLean, Va.(USA)
An investigation into the motions of ships at sea
CD AJ Williams
Trans. INA 95, 70
Miscellanies in Prose and Verse
[ ) A Williams, S Johnson
T. Davies
1985
1984
1982
1975
12
1953
12
1766
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Computer-assisted structure verification and elucidation tools in NMR-
based structure elucidation
ME Elyashberg. AJ Williams, GE Martin
Progress in Nuclear Magnetic Resonance Spectroscopy 53 (1), 1-104
86
2008
~
Improved baseline recognition and modeling of FT NMR spectra
S Golotvin, A Williams
Journal of Magnetic Resonance 146 (1), 122-125
76
2000
Internet-based tools for communication and collaboration in chemistry
~ AJ Williams 73 2008
Drug discovery today 13 [11), 502-506
Sleep health New South Wales: chronic sleep restriction and daytime
sleepiness
DJ Bartlett, IMS Marshall, A Williams, RR Grunstein
Internal medicine journal 38 (1), 24-31
67 2008
Carbon-carbon double-bond formation
reductive coupling promoted by a monc
Preparation and characterization of two
R Duchateau, .AJ Williams, S Gambarotta, MY i
Inorganic Chemistry 30 (25), 4863-4866
Public chemical compound databases
AJ Williams
Current Opinion in Drug Discovery and Develo
The use of NMR to study sodium dodec
~ DD Miller, W Lenhart, BJ Antalek, AJ Williams,
Langmuir 10 (1), 68-71
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Sleep health New South Wales: chronic sleep restriction and daytime
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Authors DJ Bartlett, NS Marshall, A Williams, RR Grunstein
Publication date 2008/1/1
Journal Internal medicine journal
Volume 38
Issue 1
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An automated curation procedure for addressing chemical errors and inconsistencies in public datasets
K MansourL C. Grulke, A. Richard, R Judson and A.J. Williams
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2016/11/25
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Book Chapters on Amazon
| Off-to-College Deals ^
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I am a Computational Chemist at 'he
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Newton, tun uiricn, unris urutHe, t\amei Mansoun,
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Branding: I am ChemConnector
ChemConnector Bloq
www.diemconnector.com/ Share
This weekend I spent some time with my boys teaching them a little more Kitchen
Chemistry. I've been doing a whole series of kitchen chemistry experiments but...
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My Primary CV is my Blog
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HELPING TO CREATE CONNECTIONS IN CHEMISTRY
HOlS CURRICULUM VITAE PRESENTATIONS PUBLICATIONS RTP CHEMINFORMATICS GROUP
PRESENTATION ACS SPRING 2018: Structure
identification by Mass Spectrometry Non-Targeted
Analysis using the US EPA's CompTox Chemistry
Dashboard
Structure identification by Mass Spectrometry Non-Targeted Analysis using the US EPA's CompTox
Chemistry Dashboard
Identification of unknowns in mass spectrometry based non-targeted analyses (NTA) requires the integration of
complementary pieces of data to arrive at a confident, consensus structure. Researchers use chemical
reference databases, spectral matching, fragment prediction tools, retention time prediction tools, and a variety
of other data to arrive at tentative, probable, and confirmed, if possible, identifications. With the diverse, robust
data contained within the US EPA's CompTox Chemistry Dashboard (https://comptox.epa.gov). the goal of this
research is to identify and implement a harmonized identification tool and workflow using previously generated
chemistry data. Data has been compiled from product use, functional use prediction models, environmental
media occurrence prediction models, and PubMed references, among other sources. We will report on our
development of a visualization tool whereby users can visualize the relative contribution of identification-based
metrics on a list of candidate structures and observe the greatest likelihood of occurrence. These data and
visualization tools support NTA identification via the Dashboard and demonstrate an open, accessible tool for all
users of HRMS data. This abstract does not necessarily represent the views or policies of the U.S.
Environmental Protection Agency.
https://doi. org/10.6084/m9 figsha re.603 0893. v 1
http://www.orcid.org/0000-0002-2668-4821
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Structure identification by Mass
Spectrometry Non-Targeted Analysis
using the US EPA's CompTox
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But the top of my CV
Antony John Williams, PhD. FRSC
Blog: http://www.chemconiiector.com
Complete CV: http://www.chemconnector.com/antonywilliams cv/
Google Citations: http://scholar.goog le.com./citations?user=Q2L8nh4AAAAJ
Linkedln profile; http://www.linkedin.com/in/antonywilliams
ImpactStory AltMetrics: http://impactstory.Qrq/ChemConnector
SlideShare profile: http://www.slideshare.net/AntonyWilliams
Wikipedia profile: http://en.wikipedia.org/wiki/Antony John Williams
Amazon Author Page: http://www.amazon.eom/Antony-J.-William5/e/B004YRPRV2
PubJ^pg Profile Page: https://publQns.eom/author/306575/aiitoiiy-williams#profile
Summary SCIENTIST, ONLINE CHEMISTRY EVANGELIST AND SENIOR EXECUTIVE
Experienced En senior leadership and management
Expert at bridging science and community
~ Thought leader and evangelist for "Open Access Chemistry"
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& The CherrCarrectc B;oc
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Publications in VIVO
81 in the last IDfullyears ©
0 ORD Co-authors
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Williams, Antony J. Computational Chemist
Positions
Computational Chemist, National Center for Computational Toxicology . Office of Research and Development, Environmental Protection
Aaencv
Expertise a££
NMR spectroscopist analytical scientist cheminformatics chemistry (GEMET)
m
Overview Background Affiliation Publications Presentations Research Service Contact View All
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Year Citation
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A Chemical Category-Based Prioritization Approach for Selecting 75 Per- and Polvfluoroalkvl Substances fPFAS't
2019 for Tiered Toxicity and Toxico kinetic Testing. ENVIRONMENTAL HEALTH PERSPECTIVES. 127. Academic Article Q
Dispensing Processes Impact Apparent Biological Activity as Determined by Computational and Statistical
Analyses. PLOS ONE. 8. Academic Article ©
2018
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database
Development and Analysis. ACS SUSTAINABLE CHEMISTRY & ENGINEERING. 6:2344-2352. Academic Article Q
O
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• Use Google Scholar Citations and curate
• Choose: ResearchGateorAcademia.edu
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What I said...
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http://www.nature.com/news/kudos-promises-to-help-scientists-promote-their-papers-to-new-audiences-1.20346
...choose two or three social-media platforms, invest the
time to get them set up, and then spend perhaps two hours a
month keeping them current. If nothing else, he says, build a
Linkedln profile as an online CV, claim and update an ORCID
ID, and log peer-review activities on Publons.com.
...a research paper is itself the end product of an
extraordinary investment of time and energy. It takes
thousands of hours of research, data analysis, writing and
peer review, he says. "Shouldn't you put at least 10 to 20
hours of work into making sure that you can get the message
out to relevant people?"
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© 918 201 1516
Over the past decade I held many
responsibilities including the direction of the
development of scientific software applications
for spectroscopy and general chemistry,
(firecting marketing efforts, sales and business
devebpment 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. AbiSty to
provide situation analysis, creative solutions
and establish good wonting restonstiios
Prolific author Wfth over a hundred and fifty
peer-reviewed scientific putficstions, 3 pa...
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Environmental Chemistry Compound
Identification Using High Resolution Mass
Spectrometry Data Integrated to the EPA
Chemistry Dashboard
Antony J. Williams. Andrew McEachran, Jon Sobus, Seth
Newton, Elin Ulrich, Chris Grulke, Kamel Mansouri.
Jennifer Smith and Jell Edwards
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Presentations 241
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Mapping experimental Mining Bigger" D<
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