Cheminformatics

Cheminformatics is a cross between Computer Science and Chemistry: the process of storing and retrieving information about chemical compounds.

Information Systems are concerned with storing, retrieving, and searching information, and with storing relationships between bits of data.

Cheminformatics (also known as chemoinformatics and chemical informatics) is the use of computer and informational techniques, applied to a range of problems in the field of chemistry.  These in silico techniques are used in pharmaceutical companies in the process of drug discovery. These methods can also be used in chemical and allied industries in various other forms.

Cheminformatics Background

In the past few decades, the drug design field has extensively used computational tools to accelerate the development of new and improved therapeutics. Researchers have recognized the urgent need to establish relationships between chemical structures and their properties. Quantitative Structure Property Relationships (QSPR) along with Linear Gibbs Free Energy Relationships (LFER) and Quantitative Structure Activity Relationships (QSAR) have been established for a wide variety of chemical molecules.

Cheminformatics analysis tools are gaining in sophistication, and are earning increasing respect as tools crucial for the rapid development of new therapeutics. One factor driving the need for effective chemical data analysis is the tremendous growth of molecular databases as a result of automated combinatorial synthesis techniques and high through put assay systems. Cheminformatics techniques facilitate the analysis and interpretation of the chemical information contained within these sets of complex and high-dimensional molecular data.

IT-proficient scientists and chemists are now able to generate, retrieve and analyse scientific information that is more accurate and useful by making use of specialised software for analysis of their vast data. It is difficult to imagine a chemical research laboratory or company without the application of computers in the development and testing of drugs, storage or analysis of data.

Cheminformatics is a fast growing field and there is a lack of qualified scientific professionals who can use computers and databases for chemical compounds or drug development. Realising its immense potential, the chemical and pharmaceutical industries are now going in for qualified and trained staff in cheminformatics. New career avenues have also opened up for IT as well as computer-proficient science graduates for acquiring, managing, or utilising chemical information with the help of computer software or hardware. These professionals are essential to develop and maintain programs for specific scientific applications.

With the exponentially growing and highly competitive drug and pharmaceutical market, cheminformatics professionals thus have immense importance in the drug development process as they implement IT tools to replace traditional processes. The demand for such IT – chemical professionals is also growing substantially. These professionals are expected to contribute in bringing new products to the market quickly and economically. In the years to come cheminformatics shall play a vital role in new drug discovery programs and candidates with professional experience are bound to have a good job market.