ケモインフォマティクス

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ケモインフォマティクス (English: cheminformatics, chemoinformatics) is methodology to apply to the problem of the chemical domain using a computer and a computerization technology. The technique of ケモインフォマティクス and the chemical information is used in the innovative drug development study process of the medicinal chemistry.

Table of contents

Basic

ケモインフォマティクス is the study verge domain that fused of the chemical domain and computer science domain, and the study about graph theory (Bonchev/Rouvray, 1990) in the chemistry in particular and the data search of the chemical substance space is prosperous. Even if there is little chemical substance space${\displaystyle 10^{62}}$ It is estimated that the molecular structure of the unit exists (Lahana, 1999). The total number of chemical substances known than it as of 2005${\displaystyle 10^{9}}$ It is degree.

Applied

Search

It is effective in data search of the chemical substance space when I build in silico virtual libraries of the huge compound using a technique of the calculator chemistry.

Quantitative structure active correlative (QSAR)

I calculate a value of quantitative structure activity correlation and the quantitative structure feature correlation (en:QSPR), and the activity of the compound is used by the molecular structure to estimate it.

File format

As an internal phenotype expressing chemical structure of "In silico", Chemical Markup Language or SMILES scale based on an XML technique are used. When I change data for the outside in a huge chemical database, the inside phenotype is used.　It has a lot on a chemical database.

Allied item

• Calculation chemistry
• Calculator chemistry
• Calculation science
• Statistics
• Data mining
• Data analysis
• Visualization of scientific data
• Bioinformatics
• Calculator chemistry

Allied documents

• D. Bonchev, D.H. Rouvray: Chemical Graph Theory: Introduction and Fundamentals. Gordon and Breach Science Publishers, 1990, ISBN 0-85626-454-7.
• R. Lahana: How many leads from HTS?. Drug Discovery Today, 1999, 4, 447-448. DOI: 10.1016/S1359-6446(99) 01393-8.
• Gasteiger J.(Editor), Engel T.(Editor): Chemoinformatics: A Textbook. John Wiley & Sons, 2004, ISBN 3-52730-681-1
• Gasteiger J.(Editor), Engel T.(Editor): Chemoinformatics: A Textbook. John Wiley & Sons, 2004, ISBN 3-52730-681-1

For the thing which is readable in Japanese,

• J.Gasteiger, T.Engel, Kimito Funatsu supervising a translation: Chemical information science - Maruzen Company, Limited (2005) for ケモインフォマティクス - prediction and a design

Outside link

• Comprehensive cheminformatics link list and data set repository: (English) http://www.cheminformatics.org
• A cheminformatics glossary: (English) http://www.genomicglossaries.com/content/chemoinformatics_gloss.asp
• XML - CML.ORG - The Site for Chemical Markup Language: (English) http://www.xml-cml.org/
• VCCLAB Virtual Computational Chemistry Laboratory: (English) http://www.vcclab.org
• Accelrys Software Inc. http://www.accelrys.com/jp/chem/index.html
• ChemAxon (English) http://www.chemaxon.com/

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