What is Cheminformatics?

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  • Written By: Daniel Liden
  • Edited By: Jenn Walker
  • Last Modified Date: 03 November 2019
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Cheminformatics is a multidisciplinary field that seeks to link chemistry and computer science in order to apply various informational techniques to problems in chemistry. Like bioinformatics, cheminformatics is referred to as an in silico method to problem solving, meaning that the field's techniques are performed through the use of computers and computer simulations. People in many different professions ranging from pure research to chemical industry apply computer science to problems in chemistry. In some cases, computers can be used to increase the efficiency of well-understood processes and calculations, while in other cases they are used to process large bodies of data that would be difficult or impossible to handle without computer assistance.

It is particularly common to use cheminformatics to process and analyze large and unwieldy bodies of data which often appear in the form of spreadsheets or databases. Many chemistry experiments produce a significant amount of data that can be incredibly difficult to process without computers. Many processes in cheminformatics allow chemists to quickly sort and analyze data or to produce complex and detailed computerized models from the data gathered. This is true of experiments in which it is particularly important to see the "big picture." There is not a single important end result; the important results, rather, are derived from an understanding of many observations and data points taken over the course of an experiment.


Sometimes, cheminformatics is simply applied to sorting and cataloging important information so it is easily accessible by those who need it. Sortable and searchable databases of compounds, for example, can be incredibly useful to chemists working to synthesize a particular compound that they may need for a given experiment. Some of these databases are actually made public so any researchers who need the information may access it with ease. Others may contain more sensitive and confidential information that a given lab prefers to keep private prior to a major publication.

In many cases, processes in cheminformatics are used to perform complicated equations with gathered data. People working in cheminformatics may be called upon to write programs that pull data from databases or spreadsheets and run it through equations. Matrices, for example, can be used to solve a series of equations which can be used to determine similarities and differences between different chemical processes. A programmer may write a program that takes a certain part of a spreadsheet, converts it into a matrix, and uses the matrix to solve a system of equations based on the data contained in the spreadsheet.


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