Revolution in cheminformatics

 Cheminformatics is a relatively new field of information technology that focuses on the collection, storage, analysis, and manipulation of chemical data. Cheminformatics involves the use of computer technologies to process chemical data. The chemical data of interest typically includes information on small molecule formulas, structures, properties, spectra, and activities (biological or industrial).

 Cheminformatics originally emerged as a vehicle to help the drug discovery and development process, however cheminformatics now plays an increasingly important role in many areas of biology, chemistry, and biochemistry. The intent of this unit is to give readers some introduction into the field of cheminformatics and to show how cheminformatics not only shares many similarities with the field of bioinformatics, but that it can also enhance much of what is currently done in bioinformatics.

Cheminformatics is a tool that aims at facilitating the decision-making process across various preclinical stages of drug discovery. Access to biological and chemical data, but not the data themselves, is an integral part of cheminformatics. Emerging tools that allow storage of, and access to, chemical, structural-chemical and biological information are only now beginning to reach maturity. Recent advances in cheminformatics include virtual library analysis without enumeration and novel methods to investigate global chemical similarity and diversity voids.

 The most important task for cheminformatics is to constantly reevaluate itself and its utility in the area of drug discovery, in order to provide probabilistic, rather than categorical predictions Cheminformatics can help by enabling fast, cheap virtual experiments to prioritize real experiments. As more drug discovery research is carried out in academia, institutes and small companies, and solutions will require pieces from cheminformatics, bioinformatics and other disciplines, cheminformatics knowledge and tools should be made as widely available as possible.

Again, global warming and preserving the environment will be one of the biggest challenges for mankind this century. Fundamental to this will be finding chemicals which are less polluting or less toxic to the environment, or improving chemical use to minimize environmental impact (e.g. in petrochemicals). Cheminformatics already has much to offer through computational toxicology and predictive modeling.

Chemicals are being found to be increasingly important in cellular functions, for example through small molecule modulators and epigenetics. This has led to fields such as chemical biology, and more recently systems chemistry  and systems chemical biology , which seek to understand biological systems from a chemistry perspective. Integration of cheminformatics and bioinformatics methods will be key to this.

By : Technical Team

ICIS, NOIDA