Moltable Guest

Career in Chemoinformatics

 M Karthikeyan*, National Chemical Laboratory, Pune, INDIA

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) etc

several new research areas of chemoinformatics have appeared recently, such as

• in silico library   design,
• virtual screening,
• docking studies (to mimmic Protein-small molecules interactions in biological systems),
• 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.

Job Title 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.

Current positions in Chemoinformatics:

(Apply Now for Project Assistant : BE/BTech/MS bioinformatics, comp. Last date 16/6/11 click here)

Some of the companies sponsoring chemoinformatics products   and activities include:

[Career opportunities in Chemoinformatics : Sales, Product development, use, research] 

    * Accelrys
    * ACD/Labs (Advanced Chemistry Development, Inc.)
    * Afferent Systems Inc.
    * Agilent Technologies
    * Aureus Pharma
    * Barnard Chemical Information Ltd. (John Barnard and Geoff Downs) SEE: digital chemistry
    * Bio-Rad Laboratories
    * BioReason
    * BioSolveIT
    * BlueObelisk.org
    * Bruker Daltonics Inc.
    * Cambridge Crystallographic Data Centre
    * CambridgeSoft Corporation
    * CARB Center for Advanced Research in Biotechnology (NIST/University of Maryland)
    * Cengent Therapeutics (Genes to Leads). Acquired by Inncardio, Inc.
    * Center for Molecular Modeling (NIH)
    * Centre for Molecular and Biomolecular Informatics CMBI
    * Cerep
    * ChemAxon
    * ChemDiv, Inc. (Chemical Diversity)
    * Chemical Abstracts Service
    * Chemical Computing Group, Inc.
    * Chemical Simulations Group
    * ChemInnovation Software
    * ChemNavigator
    * ChemSW (Chemistry Software for Windows, formerly: WindowChem)
    * Chenomx Inc.
    * CIS Chemical Information System
    * CombiChem.net
    * CompuChem
    * CrossFire Beilstein
    * CSA Cambridge Scientific Abstracts
    * Daylight Chemical Information Systems
    * Derwent (Thomson)
    * Dialog (Thomson)
    * digital chemistry (formerly BCI, Barnard Chemical Information)
    * Drug Design Methodologies
    * eduSoft (Glen E. Kellogg, Donald J. Abraham) (hint!, molconn-z, HASL)
    * Eidogen-Sertanty
    * Elsevier MDL
    * European Bioinformatics Institute (EMBL)
    * FamilyGenetix (formerly, Cherwell Scientific) (Cyrillic, ModelMaker, Modelmanager)
    * FIZ Chemie Berlin (Fachinformationszentrum Chemie GmbH)
    * Fujitsu (CAChe)
    * Gaussian
    * GCC GenChemiCs (William J. (Bill) Welsh)
    * gNova Scientific Software
    * GridChem
    * Hypercube, Inc.
    * Iconix Pharmaceuticals
    * IDBS
    * Incyte
    * InforSense (ChemSense, InforSense KDE)
    * Inpharmatica Ltd. (Biopendium, Chematica)
    * Invitrogen (Vector NTI)
    * IOS Improved Outcomes Software (GeneLinker)
    * ISI Web of Knowledge (Thomson Scientific)
    * Jubilant Biosys
    * Knovel
    * LabVantage
    * LabWare
    * LeadScope, Inc.
    * Lhasa Limited
    * LION bioscience
    * Matrix Science
    * MEDIT – Molecular Extended Distribution in Information Technology
    * Metaphorics, LLC
    * Modgraph Consultants, Ltd.
    * Molecular Connections (Netpro)
    * Molecular Discovery
    * Molecular Networks
    * Molecular Solutions (Recruiting Company for computational chemistry and informatics)
    * Molegro
    * Molinspiration
    * MolMine Bioinformatics Software Solutions
    * Molsearch
    * MolSoft (ICM)
    * NCBI US National Center for Biotechnology Information
    * New River Kinematics (MoluCAD)
    * NLM US National Library of Medicine
    * OpenEye Scientific Software
    * Ovid
    * Pharma Algorithms
    * Princeton Simulations (Conformer)
    * Proteome Systems
    * Q-Chem, Inc.
    * Questel/Orbit, Inc.
    * Rosetta Biosoftware

    * Schrödinger
    * SciTegic
    * Semantic Laboratories
    * SemiChem (AMPAC, Codessa)
    * Serena Software, Inc. (Pcmodel)
    * STN
    * Sunset Molecular Discovery, LLC
    * Symyx Technologies
    * TDS Technical Database Services, Inc. (DIPPR/EHS, COSMOtherm, LogKOW)
    * TimTec
    * Tripos
    * Waters (Empower, NuGenesis, MassLynx)
    * Wavefunction (Spartan)
    * Wiley-VCH Publishers
    * WinMOPAC (Fujitsu)

Please contact us, if you are interested to apply for training programs, PhD programs chemoinformatics/bioinformatics.

 
Muthukumarasamy Karthikeyan Ph.D 
Scientist E1,(CHEMOINFORMATICS)
Digital Information Resource Center (DIRC)
National Chemical Lab (CSIR). Pune - 411 008, INDIA

karthincl@gmail.com, m.karthikeyan@ncl.res.in
Ph: (O) +91-(0)-20 2590-2483 (M-F: 9.00AM-5.30PM IST)
Mobile: +91-(0)-976-742-7981
URL: http://moltable.ncl.res.in/