Computer Chemistry Research Group

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In principle, there are three domains in chemical study: Molecular Modeling, Synthesis Design and Structure Identification. Chemoinformatics is a subject which uses the informatics method and technology to solve complex problems in Chemistry. It is the development of Computer Chemistry.

There are three methods in Chemoinformatics: Data-based, Logic-based and Principle-based. Data-based is a method of constructing many kinds of data management systems and databases. This method is used to retrieve the experimental information which was reported. Logic-based: extracting knowledge from data in database by data analysis methods such as: Induction, Inference, Classification and etc., and managing knowledge by management system. The knowledge will be used to do prediction. This method is suitable to do prediction for a large number of compounds. Principle-based: predicting properties of a compound by Quantum Chemistry theory. This method is usually used to mechanism study.

Rational combination of the three methods will be useful for chemists in their research. It is the base of green chemistry and green chemical industry. It is the bridge between chemical industry and sustainable development of economy. It is one of efficient ways to do innovation in Chemistry.

Virtual technology is used to do related jobs on computer or via computer simulation. So, we consider the Chemoinformatics as the virtual technology (in silico) in Chemistry. With the development of Chemistry, computer technology, Chemoinformatics technology and internet, the mode of chemical research will convert the traditional mode into the modern mode step by step.

In 2003, Israeli chemist, Arnon Shani proposed that “Chemistry Is (Almost) Everywhere and In Everything”. The methods and technologies of Chemoinformatics are used to solve the problem in Chemistry. Therefore, they can also be used to solve chemical problems in the fields related to Chemistry.

Now, methods and technologies of Chemoinformatics have played their special roles in the followed domains: pharmacy, pesticide, material, environmental protection and the modernization of Traditional Chinese Medicine. They will play special roles in other fields relating to Chemistry with the development of Chemoinformatics.





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(Update Time:01/04/2024 10:52:12)

Computer Chemistry Research Group, Department  of Computer Chemistry & Chemoinformatics,

Shanghai Institute of Organic Chemistry (SIOC), Chinese Academy of Sciences (CAS).

Addr. : 345, Lingling Road, Shanghai, China. Tel.: +86-21-54925266 , FAX: +86-21-54925264

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