Research Article
Open Access
Cheminformatics-Aninsilico pharmacoinformatics
approach in Drug Discovery
Nida Tabassum Khan*
Department of Biotechnology, Faculty of Life Sciences and Informatics, Balochistan University of Information Technology Engineering and
Management Sciences (BUITEMS) Quetta, Pakistan
*Corresponding author: Department of Biotechnology, Faculty of Life Sciences and Informatics, Balochistan University of Information Technology
Engineering and Management Sciences (BUITEMS) Quetta, Pakistan. E-mail:
@
Received: September 28, 2017; Accepted: October 24, 2017; Published: October 25, 2017
Citation: Nida TK (2017) Cheminformatics-Aninsilico pharmacoinformatics approach in Drug Discovery. Nanosci Technol 4(2): 1-2. DOI: 10.15226/2374-8141/4/2/00148
AbstractTop
Cheminformatics is a novel in silico approach used in drug
discovery and designing. Though it is in its budding stage but with the
help of cheminformatics identification and analysis of structural and
functional behavior of chemical compounds and biological molecules
have been made easier. With such progress in the area of biochemistry,
bioinformatics make use of such information in computer aided drug
designing and development.
Key Words: Drug Discovery; Virtual Chemical Libraries; Open Babel; ChemReader
Key Words: Drug Discovery; Virtual Chemical Libraries; Open Babel; ChemReader
Introduction
Cheminformatics is a sub discipline of computer molecular
science that deals with the information retrieval from chemical
databases, three-dimensional molecular and crystal structure
modeling, chemical reaction pathway prediction, molecular
functional groups and docking sites [1].Cheminformatics
originally emerged as a vehicle to help in drug discovery and
development process. But now it has numerous application
in numerous disciplines such as life sciences, chemistry,
biochemistry, structural biology etc [2].This area of research
mainly deals with small molecules, whereas bioinformatics
covers genes, proteins, and other larger chemical compounds [3].
However both the disciplines are inter-related and quiet novel.
Since Cheminformatics is a new field therefore still in its initial
stages of development.
Following are some Cheminformatics tools mentioned below that aids in drug delivery and in its related developmental processes [4].
Following are some Cheminformatics tools mentioned below that aids in drug delivery and in its related developmental processes [4].
Virtual Chemical Libraries
Chemical databases and libraries contain suppository or
imaginary compounds and structures (which do not exist in
nature but there is a likelihood that these can be made).These
guide the researchers suggesting different desired functionalities
that do not exist yet [4]. Virtual libraries can contain information
on possible synthesis methods and predicted stability of the
different products that come into existence after going through a
chemical pathway. It makes use of different chemical and physical
principles to identify and choose the best chemical substance
for a particular reaction or function, from large libraries of real
and virtual molecules. The most suitable candidate can then be
confirmed through wet lab experiments [5].
Cheminformatics Tools in Drug Discovery
The most prominent use of Cheminformatics is in drug
discovery. The virtual libraries help predict the best substrate
for a certain reaction leading to the wet lab experiments of drug
discovery process. Before cheminformatics, it took decades for a
drug to hit the market. But now with the help of Cheminformatics,
this time period has been reduced immensely. Most of the unlikely
candidates for a reaction are ruled out in the virtual screening
process and then with the help of high throughput screening, a lot
of time and manpower is saved [6].
Symyx Draw
It is a free chemical structure drawing program used to draw
virtual diagrams of chemical substances. It uses its personal file
format as well as the usual chemical file formats like MDL molfile,
TGX file etc [7]. One can draw chemical structures and reactions,
manually, an also using IUPAC names. It also provides the IUPAC
names of the compounds that we have drawn. In addition to this,
it allows search and retrieval through chemical databases [8].
ChemDraws
It is a structure drawing tool that allows one to create 3-D
chemical structures and reactions with complete chains, rings,
functional groups and bonds. It even allows one to find out the
structures properties using the tool [9].
ChemReader
It is structure recognition software which retrieves chemical
structure diagrams from digital pictures and converts them into
computer readable chemical file formats. This information can
then be used to search through chemical databases [10].
JME Molecule Editor
It is free java script software that allows users to draw and
edit molecular diagrams along with creating substructure
queries (queries regarding the molecular structures and its
substructures). It can convert structures into numerous file
formats [11].
Wendi
Wendi is a web engine for nonobvious drug information.
A type of web based integrative data mining tool that is used
to find associations between a query compound and scholarly
publications, biological properties, genes and diseases that are
usually ambiguous using multiple information sources [12].
ChemMine Tool
It is a tool that works online for analysis of small molecule and
provides an interface between Cheminformatics and data mining
tools for different analytical studies in chemical genomics and
drug discovery [13].
CML
CML is chemical markup language, a combination of text and
non textual information of chemical structure on the internet
[14].
PubChem
It is a database for small molecules and their experimental
biological activity. It combines and provides search, retrieval,
visualization, analysis access tools [15].
PLSR
PLSR or Partial Least Squares Regression is a chemmetrics
tool which relates and works on two matrixes on the basis of
some predesigned models, and analyses data in the existence of
many nonsensical and even incomplete variables [16].
Open Babel
It is a chemical format converting software that converts
structures into different chemical formats [17].
Conclusion
Recognition and assessment of morphological and functional
interactions of chemical compounds and biological molecules is
one of the most important requirements for medical research
which is made easier with the advent of Cheminformatics. A
developing field which is progressing rapidly in the biochemical
world.
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