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 digestion and 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 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 an 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:
#.Pharmaceutical/ Chemical industry sector
#.IT/Computing/Software sector
#.Hospital/Health Authorities
#.University Research
#.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.,
Job information
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.
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.
(The author is a scientist,Information Division (DIRC) scientist, National Chemical Laboratory, Pune)