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
Q 9
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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Feel free to take notes but
Environmental Protection
Agency
All slides will be made available later
•Contact me directly if I can help -
williams.antonv@epa.gov
Office of Research and
Development

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*>EPA
United States
Environmental Protection
Agency
Various Versions of This Talk
www.slideshare.net/AntonvWilliams
j(*| SlideShare Search	Q.
Home	Tecfnotogy	Education	More Topics	My Clipboards
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Building an Online Profile Using
Social Networking Tools
03 Added to profile
Building an Online Profile Using Soc....
3 weeks ago. 43 slides
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
^ Search Uploads..
ffisCH ~[
ivn*. iitaj .rrrr-J
]
Added to profile
Delivering an informational hub ford...
4 weeks ago, 1 slide
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EPA CompTox Chemistry Dashboard - an
onfcne resource for environmental chemists
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Afidivuv VdCniA'iivi GranI rbarwi/ irvay
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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
•MhwWfw^r. ff Cm
EE! Added to profile
—"3. -	I 1
I	
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~ Added to profile
c ¦
—¦
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
Office of Research and
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&GRA ^ related publication...
United States
Environmental Protection
Agency
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
Office of Research and
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&EPA
United States
Environmental Protection
Agency
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
Development

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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
Office of Research and
Development

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&EPA
United States
Environmental Protection
Agency
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
Development

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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
Office of Research and
Development

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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.
Office of Research and
Development

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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.
Office of Research and
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*>EPA
United States
Environmental Protection
Agency
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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*>EPA
United States
Environmental Protection
Agency
Google will index all of your
works...even if ORCID doesn't
C^oogle
0000-0002-2668-4821
o
4, q
I:: @
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
A
hltp //vwwAfnUtiivODOO 0002
EPA Cortip To* Chemistry Dashboard - an
online resource lor environmental chemists
Antony WiKams, Dsns Omikr, ttnnifer Smith. Kame!
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*CS StWrfitf	San frandSfA CA

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
Development

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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
Office of Research and
Development

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*>EPA
United States
Environmental Protection
Agency
Linkedln
The MOST BASIC Career Networking Tool
OPEN
DATA
J © O o
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
Development
http://wwwJinkedin.com/in/AntonvWilliams

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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
Office of Research and
Development

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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#
Office of Research and
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Your Postings Get Networked
Environmental Protection
Environmental Protection
Agency
"^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.
Office of Research and
Development

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*>EPA
United States
Environmental Protection
Agency
Ask for Recommendations
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liams
be discovered for you
View recent activity
Ask to be recommended
Create profile in another language
Save to PDF
Manage public profile settings
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)0
Ask your connections to recommend you
o
o
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
Write your message
Subject:
Can you recommend me?

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*>EPA
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Environmental Protection
Agency
Ask for "Endorsements'
Skills & Endorsements
Top Skills
Chemistry
Analytical Chemistry
Drug Discovery
NMR
Science
Ch em informatics
Strategy
Lifesciences
R&D
Spectroscopy
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Antony also knows about.
Office of Research
Development
Start-ups	Organic Chemistry ^ Product Management
Pharmaceutical Industry	Competitive Analysis H Biochemistry
Blogging Q Entrepreneurship Q Informatics |Q Mass Spectrometry

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Environmental Protection
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Instant Summary as a PDF


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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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Edit profile
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
I	:	!
kMm* *k»ih h» iwca.
Documents
Infographics
Videos
67
0
0
Office of Research and
Development

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*>EPA
United States
Environmental Protection
Agency
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
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Latest
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•* ****
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
£
I#
Chemistry made
mobile - the e...
6 years ago
1,525 views
Office of Research and
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*>EPA
United States
Environmental Protection
Agency
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
Development
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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*>EPA
United States
Environmental Protection
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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*>EPA
United States
Environmental Protectio
Agency
Slideshare - NOT Just Slides
Presentations
65 Documents
Videos Infographics
Latest
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§3
3D printing crystal
structure...
8 months ago.
1207 views
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High-Throughput
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Dispensing
Processes Impact
A...
1 year ago.
406 views
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ChemSpider as a
hub for onlin...
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DSSTox: Tlw» Open Environmnrtal
Chertiilsiry Dal* underlying! the CcmpTox
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Using the US EPA's CompTo*
Dashboard to support identification
and screening ot emerging organic
contaminants in the environment
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Chris Grufke v	06/06/2018
Using the US EPA's CompTox
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Breakthroughs in chemistry
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Influence of data curation on QSAR
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Delivering The Benefits of Ctomical-Biologtcal
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e of data curation on QSAR Modeling - examining issues of quality versus quantity of data
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
2627/P125
Society of Toxicology Annual Meeting
New Orleans, LA
March 13-17. 2016
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Influence of data curation on QSAR Modeling -
examining issues of quality versus quantity of data
Poster posted on 24,07.2017,11:18 by Kamel Mansouri, Ann M. Richard, Chris Grulke, 0000-0002-2668-
iR91 nnnrt-nnna.911 R.9
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Mansouri Kamel; Richard, Ann M.; Grulke, Chris: 0000-0002-2668-4821: 0000-0003-2116-2300;
Williams, Antony (2017): Influence of data curation on QSAR Modeling - examining issues of quality
versus quantity of data, figshare. Poster,
https://doi.Org/10.23645/epacomptox.5176573.v1
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2019
Environmental health perspectives 127 (01), 014501
Article
https://doi.org/10.1289/EHP4555
3
2019
Analytical and btoanalytical chemistry, 1-17
Article
https://doi.org/10.1007/s00216-018-1526-4
4
2018
Analytical and btoanalytical chemistry, 1-14
Article
https://doi.orp/10.1007/s00216-018-1435-6
S
2018
Journal of cheminformatics 10 (1), 10
Article
https://doi.orp/10.1186/sl3321-018-0263-l
6
2018
Journal of cheminformatics 10 (1), 45
Article
https://doi.orp/10.1186/sl3321-018-0299-2
7
2018
Environmental Science and Technology
Article
https://doi.org/10.1021/acs.est.8b04587
8
2018
Science of The Total Environment 636, 901-909
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httDs://doi.org/10.1016/|.scitotenv.2018.04.266
9
2018
SCIENTIFIC DATA 5:180125
Article
httos://doi.org/10.1038/sdata.2018.125
10
2018
Talanta 182., 371-379
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https://doi.org/10.1016/i.talanta.2018.01.022
11
2018
Environmental Pollution 234, 297-306
Article
https://doi.Org/10.1016/j.envpol.2017.ll.033
12
2018
Drug discovery today 23 (3), 661-672
Article
httDs://doi.org/10.1016/i.drudis.2018.01.018
13
2018
Computational Toxicology: Risk Assessment for Chemicals, 211-244
Chapter
https://doi.org/10.1002/9781119282594.ch8
14
2018
Environmental science & technology 52 (5), 3125-3135
Article
httDs://doi.org/10.1021/acs.est.7b04781
15
2018
Magn Reson Chem. 2018;56:703-715
Article
httDs://doi.org/10.1002/mrc.4737
16
2018
ACS Sustainable Chemistry & Engineering 6 (2), 2344-2352
Article
https://doi.org/10.1021/acssuschemeng.7b03795
17
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Antony John Williams
,il 45.02 - PhD • Edit
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I am presently a Computational Chemist at the National Center for Computational Toxicology with
the US Environmental Protection Agency in Research Triangle Park, North Carolina, i am one of
the founders of the ChemSpider database (http://www.chemspider.com),one of the top chemistry
databases in the world that was acquired by the Royal Society of Chemistry in 2009. Prolific
author with almost 200 peer-reviewed scientific publication and book chapters, 3 patents and
100s of public presentations.
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(^Medicinal and Pharmaceutical Chemistry) (^Spectroscopy^ (^Analytical Chemistry)
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The CompTox Chemicals Dashboard
^ 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
added an update
€»
You
added 2 research items
Dec 26,2018
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
0 Elin M Ulrich -
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...
Upload full-text
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...
Source
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6 Recommendations • 273 Reads 2 Citations
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Modeling and Simulation of Chemical Systems for Clean Energy Transportation
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AntonyJ Williams
United States Environmental Protection Agency, National Center of Computational Toxicology.
Faculty1 Member edit
Research Interests: Chemistry, Nuclear Magnetic Resonance, Cheminformatics.
Drug discovery and Chemi nformatics, Collaborative Design,
Analytical Chemistry, and E Science
About:
PAPERS
My passion is connecting people to chemistry. Over the past
decade I held many jobs and responsibilities including th...
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Serving the medicinal chemistry community with Royal
Society of Chemistry cheminformatics platforms nu-=
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Dispensing Processes Impact Apparent Biological Activity as •S* 26
Determined by Computational and Statistical Analyses «
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Optimization of the Ugi reaction using parallel synthesis and 19
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and CompTox Efforts in ENTACT
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Download <284.06 mb)
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EPA Comptox Chemistry Dashboard "MS-Ready" File
of Structures
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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views
downloads
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CATEGORIES
•	Cheminformatics
•	Cheminformatics and Quantitative Structure-
Activity Relationships
•	Analytical Spectrometry
KEYWORD (S)

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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
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Research Triangle Park. NC
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senior consultant
Fuquay Variria. NC. USA
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Dispensing Processes Impact Apparent Biological Activity as
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Andrew D. McEachran Q. Jon R. Sobus, Antony J. Williams Q
Rapid Communication
First Online: 16 December 2016
DOI: 10.1007/s00216-016-0139-Z
Cite this article as:
McEachran, A.D., Sobus, J.R. &
Williams, A.J, Anal Bioanal Chem
(2017) 409: 1729. doi:10.1007./s00216-
016-0139-z
56 I I, 774 J
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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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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
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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
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Journal of computer-aided molecular design 25 (6), 533-554
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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-
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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
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Computer-assisted structure verification and elucidation tools in NMR-
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Progress in Nuclear Magnetic Resonance Spectroscopy 53 (1), 1-104
86
2008
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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
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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
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Current Opinion in Drug Discovery and Develo
The use of NMR to study sodium dodec
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Sleep health New South Wales: chronic sleep restriction and daytime
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Volume 38
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I am a Computational Chemist at 'he
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This weekend I spent some time with my boys teaching them a little more Kitchen
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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
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But the top of my CV
Antony John Williams, PhD. FRSC
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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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Williams, Antony J. Computational Chemist
Positions
Computational Chemist, National Center for Computational Toxicology . Office of Research and Development, Environmental Protection
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NMR spectroscopist analytical scientist cheminformatics chemistry (GEMET)
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Year Citation
Altmetric
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
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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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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
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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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The importance of data
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