CAREERS AND OPPORTUNITIES IN CHEMOINFORMATICS
M. Karthikeyan
Scientist, Information Division (DIRC)
National Chemical Laboratory, Pune-411 008, India
karthincl@gmail.com , http://moltable.ncl.res.in
When two scientific disciplines
meet, they can be mutually beneficial, fill each other’s voids - and
complement each other, giving rise to unprecedented scientific opportunities.
One such field of recent interest is chemoinformatics. Chemoinformatics
plays a key role in areas as diverse as chemical genomics and drug discovery,
the storage of chemical information in databases and the prediction of toxic
substances. Today, these techniques are mostly used in pharmaceutical companies
in the process of drug discovery, but also for example in “functional
foods”, designed by nutritional companies to improve body functions, such as
for example digestion or brain function.
While bioinformatics is known
since 1976 which is defined as "the study of informatics process in biotic
systems", the emerging terminology in the pharmaceutical sector is commonly
referred to as chemoinformatics, which is defined as the "mixing of
information resources to transform data into information and information into
knowledge, intending for better rapid decisions in the arena of drug lead
identification and optimization".
Chemoinformatics is a generic
term that encompasses the design, creation, organization, storage, management,
retrieval, analysis, dissemination, visualization and the use of chemical
information – so, virtually every area where “chemical data” is accessed
or changed by means of computers. Chemoinformatics represents a vital link
between experiment and theory in the area of drug design, through the extraction
of information from data and conversion into knowledge. With the explosion of
publicly available genomic information, such as that resulting from the Human
Genome Project, in the middle of the 1990s, bioinformatics has become very
popular not only in the scientific community but also among the general
audience. This has led to the coining of the counterpart of bioinformatics in
chemistry after about two decades as Chemoinformatics. However this field can
actually be seen as about two hundred years old - ever since the first account
of chemical data has been published in literature.
Today's technology in
chemoinformatics in fact facilitates better organization, storage, retrieval and
analysis of these data for further advanced predicting studies – thus, saving
time and money, also possibly animal experiments, and advancing humankind by
developing novel, and safer, drugs. The last three decades have seen tremendous
growth in this field with the advancement in the computer technologies. Today
volumes and volumes of books has been written on this subject and even few text
books available for teaching in universities at the BSc and MSc level. Though
there are full time Masters degree programs available in universities abroad, in
India this field has yet to get full recognition.
Currently chemoinformatics is
being introduced as part of an ongoing diploma or masters program in
bioinformatics in spite of its maturity as a new discipline. Besides the
traditional mainstream areas of chemoinformatics such as database systems,
computer-assisted structure elucidation systems, computer-assisted synthesis
design systems, and quantitative structure-activity relationship (QSAR), several
new research areas of chemoinformatics have appeared recently, such as in silico
library design, virtual screening, docking, prediction of ADME (Absorption,
distribution, metabolism and excretion) and toxicity. It is interesting to
notice that at the end of 20th century almost all the major foundations and
theories of chemistry had been well understood and established. Chemistry has
already evolved from largely a study of the elements to a study of molecules to
currently a study of molecular interactions, especially those involving
biological macromolecules – the molecules such as proteins and sugars we
humans are made of.
This offers a excellent
opportunity for chemoinformatics to grow in this new direction. The main focus
of recently identified “cyber enabled chemistry” by the US National Science
Foundation is on the development of integrated databases, data mining tools,
molecular visualization and computational capabilities and the remote and
networked use of instrumentation. The scope of this rapidly developing field
will certainly continue to expand. It is worth mentioning that there is a new
trend of integration of chemoinformatics with bioinformatics. This is because
many sectors of the chemical and pharmaceutical industries are interdisciplinary
by nature, and major progress and developments in those industries are occurring
in both bioinformatics and chemoinformatics side by side. Chemists will become
more and more computer dependent, Internet dependent and chemoinformatics
dependent. Chemoinformatics through its development in the past half a century,
has reached in the present wide acceptance, and will have a bright future!
The purpose of this particular
article is to highlight the various research and job opportunities available to
a new generation of students in chemistry, computer science and biology at
various levels in both academic and pharmaceutical environment.
The MSc in Chemoinformatics
programme we describe here will cover topics such as databases, programming, web
technologies, data mining and computer-aided drug design. Students gain skills
that are specific to chemoinformatics as well as more generic computing skills
thus broadening the career opportunities available.
Students are thus equipped to
take up IT-related careers as well as more specialist careers in the area of
chemoinformatics in the pharmaceutical, agrochemical and biotechnology
industries. In recent years, graduates from the MSc in Chemoinformatics
programme have obtained employment in the following sectors:
q
Pharmaceutical/Chemical
industry sector
q
IT/Computing/Software
sector
q
Hospital/Health
Authorities
q
University
Research
q
PhD
Research Degrees
Job Titles of Recent
Graduates:
Graduates from the MSc in
Chemoinformatics have taken up a variety of different types of posts upon
starting employment. Examples of the job titles of recent graduates are given
below: Chemoinformatics Scientist, Computational Chemist, Chemical Data
Scientist, Regulatory Affairs Officer, Senior Information Analyst, Information
Officer, Data Officer, Graduate IT Trainee, Programmer, QSAR Software Tester,
Support Analyst, Business Analyst, Technical Editor, Consultant, Research
Assistant Organizations/Companies
of Recent Graduates etc.,
Graduates from the MSc in
Chemoinformatics obtain posts with a wide range of organizations and companies.
Some of the companies sponsoring chemoinformatics products and activities
include: Abbott Laboratories, AstraZeneca, Advanced Chemistry Development,
Accelrys, Chemical Computing Group, Barnard Chemical Information Ltd., Beilstein,
Jubilant Biosys, Johnson & Johnson, Lilly, Lupin, General Electrics,
GlaxoSmithKline, Hoffman La Roche, Novartis, Molecular Design Limited, Merck,
Pfizer, Proctor and Gamble, Ranbaxy, Tripos, Unilever, Wyeth etc.,
Some of the research laboratories
/ Universities / Not for profit organizations actively involved in
chemoinformatics activities include: National Chemical Laboratory-Pune,
CDRI-Lucknow, RRL-Jammu, Indian Institute of Technology (Delhi), Indian
Institute of Science, University of Leeds (UK), Royal Society of Chemistry,
University of Sheffield (UK), University of Erlangen (Germany), University of
North Carolina (USA), Pune University (India), Chemical Abstract Service
(American Chemical Society, USA) etc.,
A large proportion of our
graduates have found employment either by the time the programme finishes or
shortly afterwards. A wide variety of sources can be used to locate job
information, and many MSc in Chemoinformatics graduates find employment details
via: Newspapers and magazines including New Scientist, Health Service Journal.
Web-based sources are also available, e.g. company websites, and the ccl.net and
qsar.org websites.
Further details:
The readers of are encouraged to
visit: http://moltable.ncl.res.in/ for
further details about chemoinformatics.
Books:
Johann Gasteiger (Editor), Thomas Engel (Editor)
ISBN: 978-3-527-30681-7 Paperback 680 pages December 2003
2) Handbook of Chemoinformatics:From Data to Knowledge, 4 Volume Set
Johann Gasteiger (Editor)
ISBN: 978-3-527-30680-0, Hardcover , 1930 pages, October 2003
3) Chemoinformatics Theory, Practice, & Products
Bunin, B.A., Bajorath, J., Siesel, B., Morales, G.
2007, XII, 295 p., Hardcover , ISBN: 978-1-4020-5000-8
4) An Introduction to Chemoinformatics
Leach, Andrew R., Gillet, Valerie J.
2003, XV, 259 p., Hardcover, ISBN: 978-1-4020-1347-8
5) Chemoinformatics in Drug Discovery
Tudor I. Oprea, Raimund Mannhold, Hugo Kubinyi, Gerd Folkers
May 2005 ISBN: 978-3-527-30753-1, Hardcover, 515 pages
6) Chemoinformatics Concepts, Methods, and Tools for Drug Discovery
Bajorath, Jürgen (Albany Molecular Research, Inc.,
Univ. of Washington, Seattle, WA. USA
7) Chemometrics and Chemoinformatics
Barry K. Lavine
(2005) ISBN-10: 0-8412-3858-8 , ISBN-13: 978-0-8412-3858-9 ; 216 pages,
ACS Publication number No. 894
Remarks:
The invention of electronic computers in the middle of the last century has revolutionized human society. It can be expected that in the next half century, the new generation of non-silicon computers, such as molecular computers will replace the existing silicon based computers. There is a need for preparing the new generation of students for this revolution.