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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