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40 U.s. Code 1315

40 U.s. Code 1315Chemoinformatics: Principles and Applications

Introduction
The line "The change is accelerating and should shift" is very important in human life. There are many changes occurring in each aspects of human civilization since the Age of Homo erectus to today's information age. The main component of the age information is stored by computer and can a lot of information giving birth of a discipline to learn the computer. Computing is the discipline of computer science that studies the structure and properties (not specific content) of scientific information, as well as the regularities of scientific information activity, its theory, history, methodology and organization. The computer science is applied in the field Science indifferent to give birth to the discipline of knowledge different bioinformatics, Chemoinformatics, Geoinformatics, Health Informatics, Laboratory Informatics, Neuroinformatics, social computing.
The term "Chemoinformatics" appeared a few years ago and has rapidly gained widespread use. Workshops and seminars are held which are devoted exclusively to chemoinformatics, and many jobs can be found in journals. The first mention of chemoinformatics can be attributed to Frank Brown.
The use of information technology and management has become an essential part of the process of drug discovery and to resolve the problems of chemicals. Thus, chemoinformatics is a mixture of these information resources to transform data into information and information into knowledge for achieving the goal of making better decisions more quickly in the area of drug lead identification and the organization.
As we see here chemoinformatics focused on drug design. Greg Paris has proposed a much broader definition Chemoinformatics is a generic term that encompasses the design, creation, organization, management, search, analysis, dissemination, visualization and use of chemical information. Clearly, the transformation of data into information and information into knowledge is a necessary activity in any branch of chemistry, not only in drug design. The view that chemoinformatics methods are needed in all areas of chemistry and stick to a much broader definition:
chemoinformatics is the application of informatics methods to solve the problems of chemicals.

Why do we use methods of computer in chemistry?

Firstly, the chemistry has produced an enormous amount of data and this avalanche of data increases rapidly. More than 45 million chemical compounds are known and this number increases by several million each year. new techniques such as combinatorial chemistry and high throughput screening to generate huge amounts of data. All data and information can be managed and made accessible by storing them in appropriate databases. This is possible only by chemoinformatics.

On the other hand, for many problems the necessary information is not available. We know that the 3D structure determined by X-ray diffraction for about 300,000 organic compounds. Or, as another point, the largest database of infrared spectra contains about 200,000 spectra. Although these figures may seem high, they are small compared to the number of known compounds, we know less than 1% of all compounds in their 3D structure or their infrared spectra. The question is: can we acquire enough knowledge from known data to make predictions for cases where the information requested is not available?
There is another reason why we need computational methods in chemistry: Many problems in chemistry are too complex to be solved by methods based on principles first by theoretical calculations. This is true for relations between the structure of a compound and its biological activity, or the influence of reaction conditions on the chemical reactivity.

All of these problems.

Posted on October 1, 2010.
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