Cheminformatics: An Emerging Computational tool

In the life path of researchers who emphasize to generate as much data as possible and then race into the next project, the next data set, the next batch of compounds to screen, and the next big drug candidate to send through clinical trials and ultimately, hopefully, to market. Chemoinformatics is rapidly becoming a core part of drug designing. The article features the academic and commercial educational programs that are available in chemoinformatics. Lets start the new journey of computational chemistry:

Field details:

It is the fusion of IT and Chemistry. This new branch is called “Chemin-formatics”. In Cheminformatics chemical information is stored, managed and chemical problems are solved with the help of Information Technology.

 The field that studies all the aspects of the representation and use of chemical and related biological information on computers i.e design, creation, organization, management, retrieval, analysis,  dissemination, visualization and use of chemical information.

Concepts and techniques: Molecular similarity, Quantitative-structure Activity Relationship(QSAR), Substructure Search, Molecular Depiction, 3D structure generation. These are Combinatorial Chemistry and High Throughput Screening (HTS).

“Cheminformatics exploits systems chemical biology to find pathways involved in adverse drug reactions. The second one was visualization of compound on ADME landscape. The internship programs in some pharmaceutical companies not only provided the opportunity to learn the whole process of drug discovery, but also allowed to study the hot research topic in the industry.

Cheminformatics is highly related to some other areas:

·      Computational Chemistry: the application of mathematical and computational methods  particularly to theoretical chemistry.

·      Molecular Modeling: using 3D graphics and optimization techniques to help understand the nature and action of compounds and proteins.

·      Computer-Aided Drug Design: the discipline of using computational techniques to assist in the discovery and design of drugs.

·      Chemogenomics - the study of relationships between chemical compounds and genes.

·      Cheminformatics has some traditional areas of application (pharmaceutical drug discovery, databases of available chemicals, journal article indexing, patent databases) and some newer ones (pathway databases, probe discovery, polypharmacology, toxicology, etc). In particular, there has recently been a big increase in the amount of chemical information in the public domain, and a deeper integration with other related areas.

Future porspects:

Cheminformatics has wide applications in drug discovery. Many companies offer Data management in cheminformatics. However, there is still a lot of variety, and almost every lab will need to turn to more than one provider for their chemical information needs. Open source software, beloved of academics for decades, is now beginning to penetrate the pharmaceutical industry.

Bio-Rad, a company best known for research and development in electrophoresis, officially became the Informatics Division in 2001. That year also saw the first release of BioRad’s premier chemical data management program. This program provides tools for storing and searching chemical ‘meta-data’ from infrared and NMR spectroscopy and mass spectrometry, as well as structures and other chemical information.

Hungarian cheminformatics company Chem-Axon, founded in 1998, is quite a new entrant to the field. Its first product, a chemical structure and reaction editor, Marvin, was released two years later, and a database management tool, JChem Base, developed to go with it.

Cheminformatics is to enable scientists to design and run their own complete drug discovery projects in a seamless electronic environment and to test drugs targeting the central nervous system and preclinical safety testing. The cheminformatics software industry is a relatively small one, and, increasingly, many vendors look to collaborate on particular projects rather than compete.

In the near future,  there is booming scope for the students who have studied Cheminformatics will be required not only in India but in foreign countries too.

Educational institutions:

The Indian institutes which offer training programs / diploma courses include :

1. Malabar Christian College, Kozikode. (1 Year P.G. Diploma in Cheminformatics, Eligibility for the course is M.Sc. (Chemistry) / M.Sc. (Bio – informatics) / M.Pharma)

2. Institute of Cheminformatics Studies, Noida.

3. Department of Chemistry, Jamia Hamdard Deemed University, New Delhi.

In USA and in Britain several universities have started M.Sc. courses in cheminformatics. Some of these are :

1. Johns Hopkins University, School of Medicine

2. University of Manchester – www.manchester.ac.uk.

3. University of Sheffield – www.shef.ac.

4. University of Indiana – www.informatics.indiana.edu.

Apart from the above, Bioinformatics Institute of India(www.bii.in), situated in Noida, U.P, India is a pioneering Institute of Life Sciences(distance learning and short term programmes), which is providing opportunities to the students, professionals to develop an expertise in the field of Bioinformatics. BII guide and train the students in the field of cheminformatics and its various aspects regarding drug designing such as virtual  screening, combinatorial library generation, pharmacophore and QSAR analysis with some specialized tools and softwares.

ELIGIBILITY:

B.Sc/ M.Sc/ M.Phil/ MS/ Ph.D Bioinformatics/ Microbiology/ Biochemistry/ Biotechnology/ Agriculture/ Food Technology/ Organic Chemistry/ Botany/ Zoology/ Statistics/ Life Sciences and other Divisions of Life Sciences like B.VSc, BAMS, BHMS, MBBS/ BDS/ B.Pharm/ M.Pharm/ B.E/ B.Tech / M.E/ M.Tech.

Job Opportunities:

The aim of this field is to cultivate researchers and scholars in chemistry and associated disciplines with knowledge and skills appropriate for career as cheminformatics specialists in the Pharma industry and related industries. Even provides comprehensive understanding of this fast growing field in science and technology starting from basic principles to the point of application in various fields of chemistry, biotechnology, drug development and drug designing. Cheminformatics helps to increase researchers efficiency for designing better drugs faster. Chemical, Agrochemical, Biotechnology and Pharmaceutical companies are in great need of students with extensive knowledge of chemistry and computer science, that is, cheminformatics.

Bashah Javed

Faculty of Bioinformatics

Bioinformatics Institute of India.

Noida.

E-mail: bashah@bii.in