Chemoinformatics is a scientific discipline that has evolved in the last 40 years as an interface between chemistry and computer science. In many areas of chemistry, the huge amount of data produced by chemical research can only be processed and analysed with the help of computers. Further, many of the problems faced in chemistry are so complex that novel methods based on informatics are needed. This has resulted in the emergence of chemoinformatics, which involves the creation, retrieval, organisation, dissemination and processing of chemical information.

Methods were developed for building databases on chemical compounds for the prediction of physical, chemical and biological properties of compounds. These help in designing drugs, structure elucidation and prediction of chemical reactions.

Chemoinformatics is the use of informatics to solve chemistry problems. Creation of virtual libraries of compounds considerably reduces time and costs in drug discovery. The initial focus of chemoinformatics has been on the pharmaceutical industry where it plays an important role in the discovery of biologically active chemical compounds. However, the application of chemoinformatics techniques has now broadened to cover designing of agrochemicals, foodstuff, catalysts and specialist materials.

Chemoinformatics covers areas such as chemi-informatics, chemometrics, computational chemistry, chemical informatics, and chemical information management / science.

What do I have to do ?

The application of information technology to chemical sciences has become a critical part of molecular modelling, drug designing and database designing. Chemoinformatics is the utilisation of these information resources to transform data into information and information into knowledge for the purpose of making faster decisions in the area of drug lead identification and organisation.

Much of the current use of chemoinformatics techniques is in the drug industry, but it is now being applied to solve various types of chemical problems. Chemical informaticians usually work with huge amounts of data. They construct information systems that help chemists predict the properties of chemical substances from sample data. Chemoinformatics can not only help one visualise the reactions but also “see” them with the help of appropriate software.

Thus, through the application of information technology, chemical informatics helps chemists organise and analyse scientific data and extract new information from that data to assist in the development of novel compounds, materials and processes.

What should I study?

You should have a bachelors degree in engineering, medical sciences, pharmaceuticals, management, chemistry, botany, zoology, physics, mathematics, computer science, pharmacology, biotechnology or molecular biology. Doctors, computer professionals and R&D scientists would do especially well in this field.

What next?

With the availability of genomic information, the scope of chemoinformatics has expanded. It can now be used to explore all targets and identify all possible ligands (a ligand is either an atom, ion, or a molecule that bonds to a central metal, generally involving formal donation of one or more of its electrons). These understandings lie at the interface of chemistry and biology and computational approaches that integrate chemical and biological spaces for systematic knowledge-based design.

The main contribution of chemoinformatics is in designing better drugs. Apart from pharmaceutical companies, professionals with extensive knowledge of chemoinformatics are also required in chemical, agrochemical and biotechnology firms.