Cheminformatics
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Cheminformatics (also known as chemoinformatics and chemical informatics) is the use of computer and informational techniques, applied to a range of problems in the field of chemistry. These in silico techniques are used in pharmaceutical companies in the process of drug discovery. These methods can also be used in chemical and allied industries in various other forms.
The term Chemoinformatics was defined by F.K. Brown in 1998:
Chemoinformatics is the mixing of those information resources to transform data into information and information into knowledge for the intended purpose of making better decisions faster in the area of drug lead identification and optimization.Since then, both spellings have been used, and some have evolved to be established as Cheminformatics, while European Academia settled in 2006 for Chemoinformatics.
Chemoinformatics is the mixing of those information resources to transform data into information and information into knowledge for the intended purpose of making better decisions faster in the area of drug lead identification and optimization.Since then, both spellings have been used, and some have evolved to be established as Cheminformatics, while European Academia settled in 2006 for Chemoinformatics.
Cheminformatics combines the scientific working fields of chemistry and computer science for example in the area of chemical graph theory and mining the chemical space. It is to be expected that the chemical space contains at least 1060 molecules. Cheminformatics can also applied to data analysis for various industries like paper and pulp,dyes and such allied industries.
The primary application of cheminformatics is in the storage of information relating to compounds. The efficient search of such stored information includes topics that are dealt in computer science as data mining and machine learning. Related research topics include: The in silico representation of chemical structures uses specialized formats such as the XML-based Chemical Markup Language, or SMILES. These representations are often used for storage in large chemical databases. While some formats are suited for visual representations in 2 or 3 dimensions, others are more suited for studying physical interactions, modeling and docking studies.
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Chemogenomics:
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Chemogenomics can be defined as a genomic response to chemical compounds. The goal is the rapid identification of novel drugs and drug targets embracing multiple early phase drug discovery technologies ranging from target identification and validation, over compound design and chemical synthesis to biological testing and ADME profiling.
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Chemometrics:
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Chemometrics is the application of mathematical or statistical methods to chemical data. The International Chemometrics Society (ICS) offers the following definition:
Chemometrics is the science of relating measurements made on a chemical system or process to the state of the system via application of mathematical or statistical methods.
Chemometric research spans a wide area of different methods which can be applied in chemistry. There are techniques for collecting good data (optimization of experimental parameters, design of experiments, calibration, signal processing) and for getting information from these data (statistics, pattern recognition, modeling, structure-property-relationship estimations).
Chemometrics tries to build a bridge between the methods and their application in chemistry.
In spectroscopy, the applications of chemometrics is most often in calibration. Calibration is achieved by using the spectra as multivariate descriptors to predict concentrations of constituents of interest using statistical approaches such as Multiple Linear Regression, Principal components analysis and Partial Least Squares. Other popular chemometry techniques include approaches for ab initio prediction of number of components, noise reduction and multivariate curve resolution.
Chemometrics is the science of relating measurements made on a chemical system or process to the state of the system via application of mathematical or statistical methods.
Chemometric research spans a wide area of different methods which can be applied in chemistry. There are techniques for collecting good data (optimization of experimental parameters, design of experiments, calibration, signal processing) and for getting information from these data (statistics, pattern recognition, modeling, structure-property-relationship estimations).
Chemometrics tries to build a bridge between the methods and their application in chemistry.
In spectroscopy, the applications of chemometrics is most often in calibration. Calibration is achieved by using the spectra as multivariate descriptors to predict concentrations of constituents of interest using statistical approaches such as Multiple Linear Regression, Principal components analysis and Partial Least Squares. Other popular chemometry techniques include approaches for ab initio prediction of number of components, noise reduction and multivariate curve resolution.
Text Source: Wikipedia Liscence NGU
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