Cheminformatics: An Emerging Field

Cheminformatics is an emerging field that uses information technology to a range of problems in the field of chemistry as well as drug discovery. 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. Basically it is the application of information technology to chemistry. The efficient search of such stored information includes topics that are dealt with in computer science as data mining, information retrieval, information extraction and machine learning. The applications are the Chemical data collection, analysis and management, chemical data representation, database design, chemical structure prediction, compound library, database mining, QSAR/ QSPR, Statistical models and descriptors. The various aspects are the Information Acquisition i.e. methods for collecting data from the source or from various theories, Information Management i.e. storage and retrieval and Information use i.e. analysis, correlation and application to problem. The methods that included are force fields, molecular dynamics, QSAR, molecular docking and pharmacophore. The software that used are Amber (use for protein and DNA), OPLS (Optimized Potentials for Liquid Simulations), Charmm (C-22 for protein and C-27 for DNA, RNA, and Protein). These in silico techniques are used in pharmaceutical companies in the process of drug discovery. These methods can realize 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 utilizing chemical information with the help of computer software. The aim of Cheminformatics is to provide 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.

Author: Bashah Javed

Faculty Bioinformatics,

BII.