Chemoinformatics: Principles and Applications

                                                                                  Md. Wasim Aktar1* and Sidhu Murmu2

1Pesticide Residue Laboratory, Department of Agricultural Chemicals,
2Department of Agricultural Chemistry and Soil Science,
                                                                       Bidhan Chandra Krishi Viswavidyalaya, Mohanpur-741252,
                                                                       Nadia, West Bengal, India


The line “Change is must and change is accelerating” is very important in human life. There are several changes occur in
each and every aspects of human civilization from the age of Homo erectus to today informational age. The main
component of information age is computer which can stored a lot of information giving birth of a discipline namely
Informatics. Informatics is Informatics is the discipline of science which investigates 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 science of informatics is applied indifferent field of science giving birth of different
discipline namely Bioinformatics, Chemoinformatics, Geoinformatics, Health informatics, Laboratory informatics,
Neuroinformatics, Social informatics.

The term "Chemoinformatics" appeared a few years ago and rapidly gained widespread use. Workshops and symposia
are organized that are exclusively devoted to chemoinformatics, and many job advertisements can be found in journals. The
first mention of chemoinformatics may be attributed to Frank Brown.

The use of information technology and management has become a critical part of the drug discovery process as well as to
solve the chemical problems. So, 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 organization.

Whereas we see here chemoinformatics focused on drug design. Greg Paris came up with a much broader definition
Chemoinformatics is a generic term that encompasses the design, creation, organization, management, retrieval, analysis,
dissemination, visualization, and use of chemical information. Clearly, the transformation of data into information and of
information into knowledge is an endeavor needed in any branch of chemistry not only in drug design. The view that
chemoinformatics methods are needed in all areas of chemistry and adhere to a much broader definition:
chemoinformatics is the application of informatics methods to solve chemical problems.


Chemoinformatics, Chemometrics, Computer-Assisted Synthesis Design (CASD), Drug Design, Organic Chemistry,
Artificial Intelligence (AI), Ligand, Chemobioinformatics, Combinatorial Organic Synthesis (COS), Canonicalization,
Molecular Modeling, Simplified Molecular Input Line Entry Specification (SMILES).

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Corresponding author - Md. Wasim Aktar