Cheminformatics applies information techniques to chemistry problems using computers. It processes and analyzes large amounts of data, creates computer models, sorts and catalogs information, and performs complicated equations.
Cheminformatics is a multidisciplinary field that seeks to bridge chemistry and computer science in order to apply various information techniques to problems in chemistry. Like bioinformatics, chemininformatics is referred to as an in silico method of problem solving, meaning that the techniques of the field are performed through the use of computers and computer simulations. People in many different professions ranging from pure research to the chemical industry apply computer science to the problems of 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 amounts of data that would be difficult or impossible to handle without computer assistance.
It is especially common to use chemininformatics to process and analyze large and unwieldy bodies of data that 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 produce complex and detailed computer models from the collected data. This is true for experiments where seeing the “big picture” is especially important. There is not one major end result; rather, the important results come from understanding many observations and data points taken over the course of an experiment.
Sometimes, chemininformatics is simply applied to sort and catalog important information so that it is easily accessible by those in need. Sortable and searchable compound databases, for example, can be incredibly useful for chemists working to synthesize a particular compound they might need for a given experiment. Some of these databases are actually made public so that all researchers who need the information can access them with ease. Others may contain more sensitive and confidential information that a given laboratory prefers to keep private before a major release.
In many cases, processes in chemininformatics are used to perform complicated equations with collected data. People working in chemininformatics 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 number of equations that can be used to determine similarities and differences between different chemical processes. A programmer can 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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