When IT fuses with a branch or discipline of science, there is origin of a new branch of science. The fusion of IT with biology and biotechnology is Bioinformatics, the fusion of IT with Geology is Geo­informatics, Nowadays a new branch is building. 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.

During chemical research a number of new compounds are synthesized continuously and a lot of information and data is generated. This continuously expanding chemical information is referred to as a ‘chemical information explosion’. Therefore, the management, that is, to collect, store, organize and apply this huge chemical information in a systematic manner is necessary. Chemin-formatics plays a great role in the management of chemical information. Cheminformatics is storing and retrieving molecular information about chemical compounds by computational methods alone.

Cheminformatics has wide applications in drug discovery. Drug discovery is a very complex research process which is aimed at making a chemical drug that causes biological effects.

During drug discovery process researchers test several chemicals on biological systems and finds out the desired effects generated by the drugs. If the chemicals (drugs) induce or cause desired biological effects, than are considered as potential chemical candidates for medicinal drug and are called as Drug Leads.

Once the drug leads are identified, they are optimized. In optimization beneficial properties of drug leads are maximized and side-effects are minimized. In this process addition, removal or replacement of chemical components is involved. A drug is developed after optimization but it has to be further tested and studied.

In earlier days a lot of data regarding a single chemical compound had to be obtained from books, journals and periodicals. Researchers had to go through pages after pages. Now everything is available with a click on mouse, thanks to IT.

Drug discovery is a very slow and complex process. In Chemistry there are so many compounds which possess same general molecular formula and have many physical and chemical properties similarities. These compounds or drug leads belong to a family or a group of compounds. In a family or in a group of chemicals (alcohols, acids, bases, ethers, esters etc.) hundreds of chemicals are of similar physical and chemical properties. To identify a drug-lead from the family of chemical compounds is very tedious and difficult. It is just like looking for a needle in hay-stack. Further the drugs have to be tested for their actions on living beings, that is, the biological response they generate in biological sample. For this purpose preparation of control sample, preparation of biological assay, preparation of reagents, monitoring the reactions, recording the observations and reporting results have to be carried out.

The entire procedure is very time consuming. But with the help of cheminformatics these steps have been rendered very simple. One can not only visualize the reactions but now one can also’ see’ the chemical reactions! with the help of appropriate chemical software!

Since a large number of molecules have to be processed for drug synthesis, the methods used must be very fast. To speed up the drug discovery two techniques of cheminformatics are found to be immensely helpful. These are Combinatorial Chemistry and High Throughput Screening ( HTS). Both are data dependent techniques. In combinatorial chemistry entire information of a drug lead is collected on molecular level and stored. The information may include the biological effects of drug leads, its synthesis, and the bimolecular information may include gene databases, protein databases and various other databases of organic molecules.

Researchers can now access decades of raw data stored in disparate formats from chemical and biochemical databanks and get useful results.

In High Throughput Screening the results of several tests of a drug lead on living beings are compiled, and analyzed.

Cheminformatics is a rapidly developing branch of chemistry. In the coming days the students who have studied Cheminformatics will be required not only in India but in foreign countries too! Though the subject is relatively nascent in India there are some institutes which run some courses in Cheminformatics and the number is very likely to increase. In developed countries Cheminformatics is progressing well.

In pharmaceutical companies there is always a cut-throat competition and cheminformatics will be a fine tool to concur the world of drugs.

1.    The Indian institutes which offer training programme diploma courses include : 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-uk/is/courses

4.    University of Indiana- www.informatics.indiana.edu/aademics/chem.asp.

Cheminformatics helps to increase researchers’ efficiency for designing better drugs faster. Chemical, Agrochemical, Biotechnology and Pharma-ceutical companies are in great need of students with extensive knowledge of chemistry and computer science, that is, cheminformatics. It is very crucial for rapid development of new therapeutics and hence nowadays, unavoidable!

(The author is Lecturer, P.G. Department of Chemistry, Mahatma Phule College, Pimpri Pune-17)