Introduction What is cheminformatics? Why do we have to use informatics methods in chemistry? Is it cheminformatics or chemoinformatics? Emergence of cheminformations Three major aspects of cheminformatics Basics of cheminformatics Topological representations Tools used for cheminformatics Application of cheminformatics Role of cheminformatics in morden drug discovery Conclusion Bibliography

1. CHEMINFORMATICS
1
By
KAUSHAL KUMAR SAHU
Assistant Professor (Ad Hoc)
Department of Biotechnology
Govt. Digvijay Autonomous P. G. College
Raj-Nandgaon ( C. G. )

2. ROADWAY
• Introduction
• What is cheminformatics?
• Why do we have to use informatics methods in chemistry?
• Is it cheminformatics or chemoinformatics?
• Emergence of cheminformations
• Three major aspects of cheminformatics
• Basics of cheminformatics
• Topological representations
• Tools used for cheminformatics
• Application of cheminformatics
• Role of cheminformatics in morden drug discovery
• Conclusion
• Bibliography
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3. INTRODUCTION
• Informatics is the discipline of science which investigates the
structure and properties of scientific information, as well as the
activity, its theory, history, methodology and organization.
• Different disciplines:
– Bioinformatics,
– Chemoinformatics,
– Geoinformatics,
– Health informatics,
– Laboratory informatics,
– Neuroinformatics,
– Social informatics.
Chemistry
Statist
ics
Informatics
Mathe
matics
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4. CHEMINFORMATICS
• Cheminformatics is
• Purpose: Cheminformatics involves organization of
chemical data in a logical form to facilitate the process of:
– Data organization.
– Understanding chemical properties.
– Their relationship to structures.
– Making inferences.
– Assessing the properties of new compounds by comparison
with the known compounds.
– The risk involved in the earlier random processes like in drug
discovery methods, is largely removed by informatics.
INFORMATION DATA KNOWLEDGE
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5. • 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.”
• Chemoinformatics is the application of informatics
methods to solve chemical problems.
• It has been recognized in recent years as a distinct
discipline in computational molecular sciences.
• Cheminformatics is also known as interface science as it
combines physics, chemistry, biology, mathematics,
biochemistry, statistics and informatics.
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6. WHY DO WE HAVE TO USE INFORMATICS
METHODS IN CHEMISTRY?
• An enormous amount of data .
• Many problems in chemistry are too complex to be
solved by methods based on first principles through
theoretical calculations.
• This is true, for the relationships between the
structure of a compound and its biological activity, or
for the influence of reaction conditions on chemical
reactivity.
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7. IS IT CHEMINFORMATICS OR
CHEMOINFORMATICS?
CHEMINFOR
MATICS
CHEMOINFOR
MATICS
CHEMI-
INFORMATICS
MOLECULAR
INFORMATICS
CHEMICAL
INFORMATICS
CHEMOBIOIN
FORMATICS
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8. EMERGENCE
• Subjected in, the Journal of Chemical Documentation, started in
1961 (the name Changed to the Journal of Chemical Information
and computer Science in 1975).
• Then the first book appeared in 1971 (Lynch, Harrison, Town and
Ash, Computer Handling of Chemical Structure Information).
• The first international conference on the subject was held in 1973
at 4 Noordwijkerhout and every three years since 1987.
• The term Chemoinformatics was given by Frank Brown in 1998.
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9. THREE MAJOR ASPECTS OF
CHEMINFORMATICS
• i) Information Acquisition: a process of generating and
collecting data empirically (experimentation) or from
theory.
• ii) Information Management: deals with storage and
retrieval of information.
• iii) Information use: which includes data analysis,
correlation, and application to problems in the
chemical and biochemical sciences.
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10. BASICS OF CHEMINFORMATICS
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11. LOOKUP TABLE
• Simply stores atom
information.
• Eg:-Acetaminophen
CONNECTION TABLE
• A connection table stores
the same information that is
present in a 2D structure
diagram, namely the atoms
that are present in a
molecule and what bonds
exist between the atoms.
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12. STRUCTURE SEARCHING
• Morgan algorithm .
• Numbering the atoms of a
molecule in a unique way.
• By Morgan algorithm, atoms
of the same elemental type
can be topologically
equivalent.
SUBSTRUCTURE SEARCHING
• A substructure search involves
finding all the structures in a
database that contain one or
more particular structural
fragments.
• For example, we might want
to find all of the structures in a
database which contain the
nitro group.
• A subgraph isomorphism
algorithm
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13. • SIMILARITY SEARCHING :
– Similarity searching involves looking for all the structures in a database
that are highly similar to a given structure.
• QUANTITATIVE STRUCTURE ACTIVITY / PROPERTY
RELATIONSHIP (QSAR/QSPR)
– Building on work by Hammett and Taft in the fifties, Hansch and Fujita
showed in 1964 that the influence of substituents on biological activity
data can be quantified.
– Its based on assumptions that activity of the molecule is related to its
structure.
– For example, at the time of drug design, we have to look after these
following points:
• • Single therapeutic target
• • Drug like chemical
• • Some toxicity anticipated
• • Multiple unknown targets
• • Diverse Structures
• • Human and ecosystems. 13

14. CHEMOMETRICS
• Analysis of chemical data.
• Multilinear regression analysis.
• Pattern recognition methods were introduced
in the seventies to analyze chemical data
• In the nineties, artificial neural networks
gained prominence for analyzing chemical
data.
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15. MOLECULAR MODELINGR
• The commonly available softwares for
molecular modeling are ArgusLab, Chimera,
and Ghemical.
. Langridge and coworkers visualizing 3D molecular models on the
screens of Cathode Ray Tubes
G. Marshall visualizing protein structure on graphic
screens.
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16. TOPOLOGICAL REPRESENTATIONS
• To perceive features such as rings and
aromaticity, and to treat stereochemistry, 3D
structures, or molecular surfaces.
• LINEAR NOTATIONS
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17. • In SMILES, atoms are generally represented by
their chemical symbol, with upper-case
representing an aliphatic atom (C = aliphatic
carbon, N = aliphatic nitrogen, etc) and lower-
case representing an aromatic atom (c =
aromatic carbon, etc).
• Hydrogens are not normally represented
explicitly.
• Consecutive characters represent atoms bonded
together with a single bond. Therefore, the
SMILES for propane would simply be: CCC or 1-
propanol would be: CCCO.
• Double bonds are represented by an “=” sign,
e.g. propene would be: C=CC.
• Parentheses are used to represent branching in
the molecule, e.g. the SMILES for Isopropyl
alcohol (2-propanol) is: CC(O)C.
• Atoms other than the major organic ones (C, S,
N, O, P, Cl, Br, I, B) or ions must be enclosed in
square brackets. 17

18. TOOLS USED FOR CHEMINFORMATICS
• ISIS-Draw ChemAxon
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19. • ChemDraw
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20. • ChemSketch
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21. APPLICATION OF
CHEMINFORMATICS
1. Chemical Information
• storage and retrieval of chemical structures and associated data to
manage the flood of data by the softwares are available for drawing and
databases.
• dissemination of data on the internet
• cross-linking of data to information
•
2. All fields of chemistry
• prediction of the physical, chemical, or biological properties of compounds
3. Analytical Chemistry
• analysis of data from analytical chemistry to make predictions on the
quality, origin, and age of the investigated objects
• elucidation of the structure of a compound based on spectroscopic data
•
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22. 4. Organic Chemistry
• prediction of the course and products of organic reactions
• design of organic syntheses
5. Drug Design as well as for bioactive molecules.
• identification of new lead structures
• optimization of lead structures
• establishment of quantitative structure-activity
relationships
• comparison of chemical libraries
• definition and analysis of structural diversity
• planning of chemical libraries
• analysis of high-throughput data
• docking of a ligand into a receptor
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23. CONCLUSION
In identifying and
understanding
structural and
functional behaviour of
chemical
compounds/biomolecu
les
Relation of
molecular
structures to
desirable
properties
Determining the
3D structures
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24. BIBLIOGRAPHY
BOOK
• Chemoinformatics -A Textbook, Johann Gasteiger and Thomas Engel,
Wiley-VCH 2003
PDFS
• Chemoinformatics: Principles and Applications by Md. WasimAktar and
SidhuMurmu
• A Study on Cheminformatics and its Applications on ModernDrug
Discovery byB.FirdausBegam and Dr. J.Satheesh Kumar.
INTERNET RESOURCES
• http://booksite.elsevier.com/brochures/compchemometrics/PDF/Chemoi
nformatics.pdf
• http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.98.4831&rep=
rep1&type=pdf
• http://accolade-ltd.com/chemoinformatics-principles-and-applications/
https://www.acs.org/content/acs/en/careers/college-to-career/chemistry-
careers/cheminformatics.html
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