The ChemSpider Advisory Group
Isaac Newton famously remarked “If I have seen a little further it is by standing on the shoulders of Giants.”
We acknowledge that the guidance and input of an insightful and passionate advisory committee offers us the opportunity to create
an offering via the ChemSpider website with the potential to cater to various type of chemists. Our advisory committee has gathered
together a wide range of skill sets in chemistry including synthetic chemistry, pharmaceutical sciences and analytical sciences. They
have been segregated into groups based on specific areas of focus. ChemSpider will have many types of users and we will be taking
guidance from entire group but garnering their input based on their specific areas of interest. Below we introduce our present advisors.
More will be added in the near future.
Pharmaceutical Sciences
Mike Lee
Mike Lee has pioneered the application of new analytical methods in academic and industrial settings. He is passionate about
the development of novel techniques that can be applied to medically relevant problems. During his career at Bristol-Myers Squibb,
he led interdisciplinary teams that contributed to the Food & Drug Administration approval of Buspar, and Serzone, and the accelerated
development and approval of Taxol. As president of Milestone Development Services, Mike has actively served all areas of analytical
chemistry with consulting, workshops, symposia, and books. Mike has joined the ChemSpider Advisory Board to promote the awareness
and use of chemical structure throughout the data generation-data analysis continuum.
John Shockcor
John Shockcor has joined the ChemSpider Advisory Board in order to help expand the flow of important chemical knowledge. John's experience
in metabolic profiling has emphasized to him the need for a source of information on small biomolecules (metabolites) which collects
all of our current knowledge in one place. John is currently working on several projects involving the application of metabolomics
to disease diagnosis. John is presently the Business Development Manager for Metabolic Profiling at Waters Corporation.
Sean Ekins
Sean Ekins areas of interest are in vitro and computational ADME/Tox, Systems Biology, informatics and computer-aided drug
discovery. Sean has joined the advisory board to promote the use of ChemSpider to pharmacologists, using the tool to inform SAR and
drug discovery research. He has worked as a senior scientist at Pfizer, Lilly Research Laboratories, Concurrent Pharmaceuticals, Inc.
and GeneGo. He is currently Adjunct Associate Professor, School of Pharmacy Department of Pharmaceutical Sciences, University of Maryland
and Senior Vice President of Computational Biology at Arnold Consultancy and Technology LLC and Senior Consultant at Collaborations
in Chemistry Inc. He is also on the scientific advisory board for Emiliem Inc. and the advisory board for Chemical Informatics at
Indiana University.
Analytical Sciences
Mark Bayliss (Mass Spectrometry)
Spectroscopy and software design are what interest Mark Bayliss professionally. In his words "Structures are such a powerful
means of succinct communication and are so pervasive in chemistry driven industries and academia that, whether by passion or by need,
much of our scientific lives in one way or another are focused in the pursuit of an understanding of structural space. This may come
in the form of data driven extraction of structurally related information, elucidation or simply their usage. and thus being able
to influence further applications of structure through the web is both an interesting and potentially powerful driver for future opportunities
for much of the scientific community." Mark Bayliss is the Director of Analytical Informatics at Advanced Chemistry Development
Inc.
Gary Martin (NMR Spectroscopy)
Gary E. Martin has joined the ChemSpider Advisory Board in order to represent analytical chemists participating in impurities and
degradants analysis as well as the study of natural products. Access to a large database of chemical structures offers an opportunity
to shortcut the identification of unknowns by searching on elemental formulae/molecular masses and other appropriate meta data. ChemSpider
offers him the opportunity to gain access to one of the largest aggregated datasets of diverse chemical structures available. Gary
has extensive academic and industrial experience and is presently working in big pharma.
Academia and Public Chemistry Efforts
Jean-Claude Bradley
Jean-Claude Bradley is an Associate Professor of Chemistry and E-Learning Coordinator for the College of Arts and Sciences at Drexel
University. He leads the UsefulChem project, an initiative started in the summer of 2005 to make the scientific process as transparent
as possible by publishing all research work in real time to a collection of public blogs, wikis and other web pages. Jean-Claude coined
the term Open Notebook Science to distinguish this approach from other more restricted forms of Open Science. The main chemistry objective
of the UsefulChem project is currently the synthesis and testing of novel anti-malarial agents. The cheminformatics component aims
to interface as much of the research work as possible with autonomous agents to automate the scientific process in novel ways. Jean-Claude
has a Ph.D. in organic chemistry and has published and obtained patents in the areas of synthetic and mechanistic chemistry, gene
therapy, nanotechnology and scientific knowledge management.
Barry Bunin
Barry A. Bunin works for Collaborative Drug Discovery www.collaborativedrug.com helping
scientists in secure collaborative groups more rapidly develop drug candidates for commercial and humanitarian markets. He co-authored
“Chemoinformatics: Theory, Practice, and Products”, a text that overviews modern chemoinformatics technologies and “The
Combinatorial Index”, a widely used text on high-throughput chemical synthesis. Dr. Bunin was an Entrepreneur-in-Residence at
Eli Lilly and the founding CEO, President, & CSO of Libraria. In the lab, Dr. Bunin did medicinal chemistry developing patented
new chemotypes for protease inhibition at Axys Pharmaceuticals and RGD mimics to inhibit GP-IIbIIIa at Genentech. Dr. Bunin received
his Ph.D. at Berkeley, where he synthesized and tested the initial 1,4-benzodiazepine libraries with Professor Jonathan Ellman.
Gerry Mckiernan
Gerry Mckiernan currently has primary responsibilities for Collection Development, Instruction, and Reference and Research Services
in Chemical and Biological Engineering; Civil, Construction, and Environmental Engineering; Environment Sciences; Industrial and Manufacturing
Systems Engineering; and Mechanical Engineering, at Iowa State University (ISU), Ames. He has been employed by the ISU Library since
April 1987. He has served as the Museum Librarian at the Carnegie Museum of Natural History, Pittsburgh (1983-1987), and as an Assistant
Librarian with the Library of the New York Botanical Garden in the Bronx, New York City (1978-1983), his hometown. His research interests
have included alternative peer review practices and philosophies, emerging information technologies, and scholar-based innovations
in publishing. His current research interests relate to Web 2.0 - the Participatory Web, most notably blogs, online social networks,
wikis, and communities of participation.
Forensic Sciences
John Meyers
John A. Meyers has joined the ChemSpider Advisory Board in order to represent analytical chemists in the Forensic community. Access
to a large database of chemical structures offers the forensic chemists an enhanced opportunity to identify unknowns and unravel complex
mixtures by searching on molecular masses and other collected data. ChemSpider offers him the opportunity to gain access to one of
the largest aggregated datasets of diverse chemical structures available. John has extensive experience in forensic drug analysis
having worked for the Drug Enforcement Administration (DEA) for over 35 years before retiring in 2006. He currently is providing training
and consulting efforts in the forensic community and for First Responders.
Open Standards
Rich Apodaca
Rich Apodaca is founder and CEO of Metamolecular, LLC, a company that builds collaborative
Web applications and related tools for chemistry. Formerly at Johnson & Johnson, Rich has worked as a medicinal chemist on several
drug discovery efforts. His research interests include all aspects of the interface between computers and chemistry. Rich joins the
Advisory Group to help develop the ChemSpider Web API and access policies.
Steve Heller
Steve Heller has worked with Open Standards for chemical structures and numeric data for decades - since the late 1960's. He is currently
a titular member of the IUPAC Division 8 and the former Chairman of JCAMP. Steve initiated the Open Source IUPAC InChI project in
2000 and is a member of the team that has created the InChI algorithm. Steve was the originator of the NIH/EPA/NIST Mass Spec database
and the NIH/EPA CIS (Chemical Information System). Steve is a consultant and a well recognized expert in the area of chemical information,
chemical structure searching, numeric databases who lectures regularly at domestic and international scientific meetings as well as
consulting and lecturing at private companies throughout the world.
Joerg Wegner
Joerg K. Wegner is a chemist and computer scientist working in the 'Computational Virology and Chem/Bio-Informatics' group of Tibotec
(Johnson and Johnson). He is now supporting drug targets and projects on several levels and tries not to drown in the massive amount
of information coming-in every single day. This is one reason why he believes that rational decisions are only possible; if enough
'open standards' exist to interconnect information from commercial and non-commercial sources. In his previous academic career he
found some friends by sharing joelib.sf.net and communicating problem. Joerg has joined the ChemSpider Advisory Group to help resolve
the issue identified here: "... these techniques (cheminformatics and modeling) have traditionally been considered the realms of scientists
from different disciplines; differences in computer systems and terminology provide a barrier to effective communication. This is
probably the single most challenging problem that chemoinformatics must solve." [DOI 10.1016/S1367-5931(99)80057-X]
Open Source/Open Access Spectroscopy
Christoph Steinbeck
Christoph Steinbeck is a lecturer, group leader and independent consultant in molecular informatics. His group develops the Chemistry
Development Kit (CDK), a Java library for chemo- and bioinformatics as well as NMRShiftDB, an open content database for chemical structures
and their NMR data. The group is further maintaining the SENECA system, a program suite for NMR-based computer-assisted structure
elucidation. As a founding member of the Blue Obelisk Movement Christoph is an active evangelist promoting the creation and use of
Open Data, Open Standards and Open Source in Chemistry and other molecular sciences. He is a lifetime member of the World Association
of Theoretically Oriented Chemists (WATOC), chairman of the Computers-Information-Chemistry (CIC) division of the German Chemical
Society and a trustee of the Chemical Structure Association (CSA) Trust.
Robert Lancashire
Robert J. Lancashire has worked with Open Standards for many years. He is a member of the IUPAC Subcommittee on Electronic Data Standards
(SEDS) that took over responsibility for the JCAMP-DX working group and is currently a titular member of the Committee on Printed
and Electronic Publications (CPEP). He has been involved in the development of the AnIML protocol and CMLSpect, two XML approaches
to Open Data Standards. He maintains the JAVA code for an Open Source Spectroscopy Viewer Project, JSpecView, which was released in
March 2006.
Software Development
William Griffiths
William Griffiths has joined the ChemSpider advisory group to help bring to bear his skills regarding chemical literature searching.
Will designed and built the ChemRefer search engine which indexes full text and freely available chemical literature. Full text searching
brings with it enormous flexibility. While the vision for ChemSpider is to create a community for chemists around a structure centric
database there will be a definite need for ChemSpider to continue to expand its text-based searching capabilities. Will's development
efforts around ChemRefer have been driven by his inherent belief that the type of information that a user can search for should not
be defined or restricted by the service provider. Working to create an integrated chemical structure and text search engine will produce
a more useful and relevant service to the chemical community.
Rudy Potenzone
Rudy Potenzone has joined the ChemSpider advisory board to add his broad product experience in delivering novel user experiences for
large enterprise and commercial databases. “Science is driven by the ability to see what has already been done, and expand upon it.
Access to existing information is best provided by capable capture of the original data in context and at the time of creation. ChemSpider
facilitates that data capture and its subsequent broad dissemination.” Rudy is currently the Worldwide Pharma Industry Technology
Strategist for Microsoft. Previously he ran R&D at MDL (during the early development of DiscoveryGate and Isentris), Research and
New Product Development at Chemical Abstracts (during the original SciFinder development), and the ELN Development group at CambridgeSoft.
Other products that Rudy was involved with include QUANTA/CHARMm (Polygen/MSI/Accelrys), ChemLAB, Ingenuity Pathway Analysis and the
NIH/EPA Chemical Information System.
Egon Willighagen
Egon Willighagen has joined the ChemSpider Advisory Board in order to help explore semantic solutions to improve the machine accessibility
of the ChemSpider database. He received his MS degree in chemoinformatics in 2002 at the Radboud University Nijmegen, The Netherlands.
His PhD research was in the field of chemometrics and focused on machine representations suitable for data mining, such as clustering/classification
and property prediction, during which he also explored the semantic exchange of molecular data. In the following year he held a post-doc
position in the group of Dr. Christoph Steinbeck during which he continued research on the opensource chemoinformatics Chemistry Development
Kit and worked on Bioclipse as a rich client for chemo- and bioinformatics software, with computer-aided structure elucidation as
his scientific interest. Currently, he is a post-doc within the Netherlands Metabolomics Centre working on plant metabolite identification
based on GC/MS and LC/MS data. His advisory work for ChemSpider involves semantic markup languages such as the Chemical Markup Language
and the Resource Description Framework.
Chemistry Databases
Barrie Walker
Barrie has been involved in handling chemical data and structures on computers for many years. His career started with ICI Ltd (now
Astra-Zeneca/Syngenta) where he moved from work as an organic research chemist into the field of chemical data, creating their corporate
databases. For the last 14 years, he has worked as a consultant in which capacity he has created over 120 chemical databases working
with many chemical companies, organisations and publishers. He conceived and developed CAOCI (Commercially Available Organic Chemical
Intermediates) which was the basis for the ACD (Available Chemicals Database). He is a founding member of the Chemical Structure Association
(CSA). His specialist interests concern pesticides, pharmaceuticals, fine chemicals, chiral intermediates, fluorine chemicals and
flavour and fragrance chemicals, chemical nomenclature and presentation of structures.
Natural Products
John Blunt
John Blunt has worked on the isolation and characterisation of natural products for the past 40 years, mostly on bioactive compounds
from marine organisms and more recently from novel fungal sources. He is the coordinating author for the annual review of Marine Natural
Products for Natural Product Reports, and maintains the MarinLit database on the literature for marine natural products. A particular
interest is in the development of MarinLit and its combination with AntiBase (AntiMarin) as tools for the rapid dereplication of marine
and microbial natural products when used in conjunction with new NMR technologies that provide data from microgram quantities of compounds.
Soaring Bear
Soaring Bear overhauled the chemistry and pharmacology parts of MeSH to improve search results for all who use the PubMed.gov version
of Medline (and UMLS derivatives). He developed the HerbMed.org web site which contains over ten thousand quick summaries and links
into Medline about botanical medicines. His QSAR and molecular modeling experience was with topoisomerase and its inhibitors. His
degrees in Biochemistry and Pharmaceutical Sciences were earned at University of Arizona. He sees the need for improvements in structure
search and presentation (in both 2D and 3D) and relating/linking to structure and literature of molecular targets and physiological
effects and would like to contribute his background in structure, activity and clearing up ambiguities to help Chemspider continue
to improve.
Chemical Informatics and Statistics
Stan Young
Stan Young has joined the ChemSpider Advisory Board to represent chemical informatics and statistics. He is the Assistant Director
for Bioinformatics at the National Institute of Statistical Sciences and an adjunct professor of statistics at North Carolina State
University, the University of Waterloo and the University of British Columbia, where he directs thesis work in data mining and statistics.
He worked in the pharmaceutical industry on all phases of pre-clinical research, first at Eli Lilly and then at GlaxoSmithKline. He
is a Fellow of the American Statistical Association and the American Association for the Advancement of Science.
Greg Pearl
Greg Pearl has joined the ChemSpider Advisory Board in order to represent computational chemistry, chemical informatics and statistics
and to promote the use of ChemSpider as an open access tool/repository for model validation. During his career he has developed and
validated computational and in vitro models for predicting ADME/Tox models at Bristol-Myers Squibb. He brings additional expertise
in chemical informatics and software development expertise from his work at Oxford Molecular/Accelrys, IBM and ACD/Labs. He is currently
the Physical Chemistry Product Manager at ACD/Labs.
Alexander Tropsha
Alexander Tropsha is professor and Chair in the Division of Medicinal Chemistry and Natural Products in the School of Pharmacy, UNC-Chapel
Hill. He received his MS degree in chemical enzymology in 1982 and PhD in biochemistry and pharmacology in 1986, both from the Moscow
State University, Moscow, Russia. Dr. Tropsha's research interests are in the areas of Computer-Assisted Drug Design, Cheminformatics,
and Structural Bioinformatics. Dr. Tropsha has authored more than 100 peer-reviewed publications and book chapters. The research in
his group is supported by several grants from the National Institutes of Health, National Science Foundation, Environmental Protection
Agency, and industry including a NIH RoadMap grant that helped establish the Carolina Center for Exploratory Cheminformatics Research.
He is an elected member of the Board and vice-chair of the international Cheminformatics and QSAR Society.
Virtual Screening and Molecular Docking
Michael Goldsmith
Michael-Rock ("Rocky") Goldsmith has joined the ChemSpider advisory board to represent virtual high throughput screening (v-HTS) and
molecular docking approaches, in silico chemical genomics and their roles in rational molecular screening and computational toxicology
frameworks. Rocky is currently a research physical scientist for the US-Environmental Protection Agency's National Exposure Research
Laboratory (NERL-HEASD-EDRB in RTP, NC). Previously he worked at the US-EPA's National Center for Computational Toxicology as a federal
post-doctoral researcher, primarily contributing to large-scale multi-target structure-based in silico studies of environmental chemicals
that complement the ToxCast(TM) program using exhaustive molecular docking aproaches on high-performance distributed computing platforms.
Rocky's earlier industrial experiences include positions at Ciba-Geigy, Novartis, Merck-Frosst, Pharmascience, Ethypharm, Imperial
Tobacco Ltd., and ICI explosives (Orica Canada)). Rocky is a graduate from Duke University (Chemistry) where his doctoral research
focused on theory-assisted stereochemical structural elucidation and modeling chiroptical signatures resulting from molecular aggregation
and assembly.
Wiki-based Chemistry
Martin Walker
Martin A. Walker is an assistant professor of organic chemistry at the State University of New York at Potsdam. He previously
worked in the fine chemicals industry for 12 years. His interests center on organic synthesis methodology, particularly green
chemistry, as well as chemical information. He is active on Wikipedia, where he contributes to chemistry content and coordinates
the Wikipedia 1.0 project, preparing offline releases of Wikipedia.
Chris Singleton
Chris Singleton has joined the Chemspider Advisory Group on Wiki-Based Chemistry to further the growth of open science and open knowledge.
The free availability of open knowledge and analytical data is vital to this effort, and Chris is focusing on Wiki-Based Chemistry
in this regard. He has worked with NMR, LC-MS, chiral HPLC, GC and chiral GC, and a variety of mass spectrometric techniques in the
past. He is currently a bioanalytical chemist and specializes in LC/MS-MS for quantitative measurement of small molecules from biological
matrices.