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Brief Introduction to Cheminformatics

Dayananda Singh Konjengbam


Cheminformatic research is the science of computational and informational techniques to solve problems related to chemistry, physics, biology, biochemistry, statistics etc. Cheminformatics involves collection of many different chemical information and data, creating new designs, organizing the collected data and related information, management and analysis of the data. Several tools and computational software are utilized in this. A brief overview is given here to describe cheminformatics and its need and importance for today’s research.

Keywords: cheminformatics, ChemDraw, computational science, drug discovery,
information technology

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Brown F.K. Chemoinformatics, what

it is and how does it impact drug

discovery, Ann Rep Med Chem.

; 33: 375–84p.

Arulmozhi V., Rajesh R.

Chemoinformatics a quick review,

IEEE. 2011; 978-1-4244-8679-3/11.

Bharati D., Jagtap R.S., Kanase

K.G., et al. Chemoinformatics: newer

approach for drug development,

Asian J Res Chem. 2009; 2(1). ISSN


Firdaus Begam B., Satheesh Kumar

J. A study on cheminformatics and

its applications on modern drug

discovery, Proc Eng. 2012; 38:


Engel T. Basic overview of

chemoinformatics, J Chem Inf

Model. 2006; 46: 2267–77p.

Hann M., Green R.

Chemoinformaticss. A new name for

an old problem, Curr Opin Chem

Biol. 1999; 3: 379–83p.

Li Z., Wan H., Shi Y., et al. Personal

experience with four kinds of

chemical structure drawing software:

review on ChemDraw,

ChemWindow, ISIS/Draw and

ChemSketch, J Chem Inf Comput

Sci. 1890; 44(5): 1886p.

Cheminformatics Konjengbam

IJCR (2016) 9-12 ©

Park P., Rosania G.R., Shedden

K.A., et al. Automated extraction of

chemical structure information from

digital raster images, Chem Cent J.

; 3: 4p.

Fonseca N.A., Camacho R.

LogCHEM: interactive

discriminative mining of chemical

structure, IEEE Int Conf Bioinf

Biomed. 2008; 978-0-7695-3452-


Bolton E.E., Chen J., Kim S., et al.

PubChem3D: a new resource for

scientists, J Cheminf. 2011; 3: 32p.

Zhu Q., Lajiness M.S., Ding Y., et al.

A tool for finding nonobvious

relationships between compounds

and biological properties, genes,

diseases and scholarly publications, J

Cheminf. 2010; 2: 6p.

Murray-Rust P, Rzepa H.S. CML:

evolution and design, J Cheminf.

; 3: 44p.

Ahsan S., Shahbaz M., Masood S.A.

STYX: a CML based cheminformatics

facility, J Am Sci. 2011;


Bajorath J. Chemoinformatics:

Concepts, Methods, Tools, for Drug

Discovery (methods in Molecular

Biology). Humana Press; 2009.

Bone R.G.A., Firth M.A., Sykes R.A.

SMILES extensions for pattern

matching and molecular

transformations:applications in

chemoinformatics, J Chem Inf

Comput Sci. 1999; 39: 846–60p.

Mohan V., Gibbs A.C., Cummings

M.D., et al. Docking: successes and

challenges, Curr Pharm Des. 2005;

: 323–33p.

Smith G.R., Sternberg M.J.E.

Prediction of protein protein

interactions by docking methods,

Curr Opin Struct Biol. 2002; 12: 28–



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