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CHEMOINFORMATICS IN DRUG DISCOVERY & DEVELOPMENT



Due to the complex structures of biomolecules which are responsible for disease such as AIDS, Cancer, Autism, Alzheimer etc. discovery of drugs still remains a challenging task for medical researchers. Due to changes in various factors which includes food habit, environmental and migration in human life style it has become mandatory in recent times to design and develop a drug without any side effects. Cheminformatics deals with discovering drugs based in modern drug discovery techniques which in turn rectifies complex issues in traditional drug discovery system. For better understanding of complex structures of chemical compounds cheminformatics tools are most prominent. Cheminformatics drug Discovery is a new emerging interdisciplinary field which primarily aims to discover Novel Chemical Entities which ultimately results in design of new molecule. It also plays an important role for collecting, storing and analyzing the chemical data.

NEED AND IMPORTANCE OF CHEMINFORMATICS
Cheminformatics plays a eminent role in maintaining and accessing enormous amount of chemical data, produced by chemist (more than 45 million chemical compounds by using a proper database. The field of chemistry needs a novel technique for the extraction of data to model complex relationships between the structure of the chemical compound and biological activity or the influence of reaction condition on chemical reactivity.
APPLICATIONS OF CHEMINFORMATICS
a) Storing of data generated through experiments or from molecular simulation Retrieval of chemical Structures from chemical database.
 b) Physical, chemical and biological properties of chemical compounds prediction
c) Elucidation of the structure of a compound based on spectroscopic data.
d) Searching of Structure, Substructure, Similarity and diversity from chemical database.
e) High Throughput Screening is the integration of technologies (laboratory automation, assay technology, micro plate-based instrumentation, etc.) to quickly screen chemical compounds in search of a desired activity.
f) Docking - Interaction between two macromolecules.
 g) Drug Discovery.
h) Molecular Science, Materials Science, Food Science, Atmospheric chemistry, Polymer chemistry, Textile Industry, Combinatorial organic synthesis.

Now-a-day chemical developments for drug discovery are generating a lot of chemical data which is referred as information explosion. This has created a demand to effectively collect, organize, analyze and apply the chemical information in the process of modern drug discovery and development. The needs and refinement on these approaches result in several tools and upgrading the process of solving the problems. The traditional drug discovery process starts with a particular Disease, Identification of target, Identification of molecule effective against target and Preclinical testing. Identification of target and synthesis the molecule to increase their suitability takes more amounts of time and cost (in millions) discovery process of the drug. The development process starts with human clinical trials, approval from authority and delivers the product in the market. This process takes about 10-15 years to discover, develop and bring drug to the market. The modern pharmaceutical drug discovery and development pipeline process, starts with Disease selection, Target identification, Lead identification, Lead Optimization, Pre -clinical trial testing, Clinical trial testing, Approval and circulation.

Due to the higher influence of new diseases the average life span of human being is gradually decreasing in modern era. Identifying and understanding structural and functional behavior of chemical compounds/biomolecules are one of the challenging issues for medical researchers. Cheminformatics is an emerging field which is used for better understanding of biomolecules. This paper primarily focuses on cheminformatics and its applications on drug discovery, issues of traditional discovery and importance of modern drug discovery system.

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