Cheminformatics (sometimes referred to as chemical informatics or chemoinformatics) focuses on storing, indexing, searching, retrieving, and applying information about chemical compounds. ... Virtual libraries can contain information on likely synthesis methods and predicted stability of the reaction products.

1. Chemo-informatics

2. Basic of chemo-informatics
Introduction
The most accepted definitions of Chemo-informatics are…
 “Chemo-informatics is the combinationation of chemical
synthesis , biological screening and
 data mining approaches used to guide drug discovery and
development.”
 “C I is the use of computer software to assist in the
acquisition , analysis and management of data and
information relating to chemical compounds and their
properties.”

3.  CI applies IT to chemical data and includes topics such
as chemical databases, combinatorial library design,
structure-activity relationships and structure based
drug design .
 The CI offer programs and databases(mainly for
organic and sometimes for inorganic applications)
related to small molecules, complementing the
activities of the bioinformatics group who concentrate
on biological macromolecules

4.  Like bioinformatics, CI is still being defined. In BI computers
are used to store, retrieve and assist in understanding
biological information, CI is the organization of chemical data
in a logical form to facilitate the process of understanding and
making inferences. Instead of a text-based retrieval system, CI
uses chemical structure that researchers provide as input to
identify similar compounds that might be screened for
biological activity.
 BI deals with large molecules such as proteins and CI deals
with small molecules that are sythesized in chemical
processes says Phil Mchale vice president for product
marketing at MDL Information System.

5. The various companies engaged in making use of CI are
 MDL is a CI company that enables its customers to store,
retrieve, analyze and make decision based on chemical
structures. Also it links BI and CI world.
 Tripos also a CI company focusing mainly on chemical
information and chemical properties for compounds
involved in the early drug discovery stages.
 Anadys pharmaceuticals is a drug discovery company using
CI for linking chemistry and biology.

6.  Pharmacopeia is a software company which includes a BI arm,
Genetics computer group as well as molecular simulations,
Synopsys scientific systems and oxford molecular group . The last
two business form the CI part of pharmacopeia.
 Chem Navigator has developed an application that allows
researchers to submit a precise structure for comparison with
more than one million compounds in its library.
 At chem navigator website, commercially available compounds
can be identified , purchased and delivered to the researcher
promptly and efficiently.

7. WHY CHEMINFORMATICS?
 The effective management of information is increasingly
recognized by both public and private sector organizations
of all sorts.
 In chemistry, information systems have long played a vital role
in pharmaceuticals , agro chemical and biotechnological
research and where there is a need to handle not only
information in traditional, textual and numeric databases, but
also databases containing information about 2D and 3D
structure of molecules.

8. Recent developments such as
 Computational chemistry
 Modern combinatorial chemistry
 Drug design and discovery
 Data sequence, mining and visualisation
 Chemical database design and their management
 Chemical information sources
 Medicinal chemistry etc., has resulted in the
emergence of the discipline of CI, which involves the
creation, retrieval, organization, dissemination and
processing of chemical information .

9. Scope in Cheminformatics
 CI is the latest area is now becoming a reality in India too
 Till data advance countries like US, UK, Japan and few
European countries were working on this .
 In India CI is making inroad in Indian software, Department
of Bio-Tech Govt of India , R& D organizations
pharmaceuticals and other industries too.
 With thousands of jobs and cores of grants by Govt of India,
CI professionals are growing day by day not only in India but
also in abroad .
 CI companies are in great need of people with knowledge of
chemistry and computer skills to handle the data generated
by chemical researchers.

10. Evolution of Chemo-informatics
Chemical Information ( 18th century-1960)
Chemoinformatics (1961-2000)
Cheminformatics (2000-prsent)

11.  All these terms basically mean the same thing and the use
of information technology and management for the process
of drug discovery.
 Chemical information employs chemical structures, data
storage and computational methods .
E.G: compound registration databases , on-line chemical
literature, SAR analysis (structure activity relationship) and
molecule- property calculation.

12. Chemical Information System(CIS)
 The main purpose of this is to identify a chemical
substance, find compounds similar to the target compounds
and demine the location of the compound, and it is an
inventory system.
 Chemical similarity searching databases by chemical
similarities is among the oldest and most useful techniques
in molecular modeling as practiced by the pharmaceutical
industry. It works because it is generally true that molecules
with similar structure have similar biological activities

13. Chemical Information System(CIS)…
The chemical information systems and services have been
established for many years
(i) Justus Liebig in 1832 founded Annalender pharmacie
(ii) Chemical abstarct was started in 1907
(iii) First compuetr-based system was established over 40 yrs
ago

14. Milestones in Cheminformatics
(i) Identification of a user-defined structural pattern in a
database structure.
(ii) Use of graph -searching Algorithm.
(iii)For the storage and retrieval of 2D chemical structure
.(later, 3D also)

15. From Chemical Information to
Chemoinformatics
 The first journal for the subject , Journal of chemical
documentation started in 1961.
 The name changed to Journal of chemical information and
computer science in 1975.
 The first book computer handling of chemical structure
information appeared on this subject in 1971
 The first international conference on this subject was held in
1973 at Noordwijkerhout and every three years since 1987.

16. Definitions of Chemo-informatics
 The use of information technology management has become
a critical part of the drug discovery process”
 Chemo-informatics is the mixing of those information
resources to transform data into information and
information into knowledge for the intended purpose of
making better decisions faster in the area of lead
identification and organist ion ” F.K Brown (1998)
 (It deals with the mixing of IT and management to tranform
data….)

17.  In cheminformatics there are only two primary questions
i. What to test next ? and
ii. What to make next?
 The main processes within drug discovery are lead identification
where lead is something that has activity in the low micro
molecular range and lead optimization, which is the process of
transforming a lead into a drug candidate.
 “Chemo-informatics is a generic term that encompasses the
design, creation, organization, management, retrieval,
analysis ,dissemination, visualization and use of chemical
information”
 Development of effective and efficient tools that can exploit
the chemical and biological explosion.

18. QSAR: Quantitative Structure
Activity Relationship
 QSAR – are mathematical relationship linking
chemical structure and pharmacological activity in a
quantitative manner for a series of compounds ,
methods, which can be used in QSAR include various
regression and pattern recognition techniques.
(i) 2D Structure Searching (ii) 3D Structure Searching
(iii) 2D Similarity Searching (iv) Current interest in 3D similarity
measures

19. From chemoinformatics to cheminformatics
(….already seen)
From cheminformatics to combichem.
 The drive in pharmaceutical currently and most currently in the
decades to come, is the human genome project (HGP). The
information stored in our three billion base pairs is a “gold mine” for
new molecular targets to treat diseases with huge unmark therapeutic
need. eg., AIDS and Cancer
 Millions of gene sequences will translate into thousands of high
throughput screens (HTS). Thousands of HTS will require millions of
new chemicals. Millions of new chemicals will require millions of input
regarding structure, purity, diversity, etc.
 There is no way the technology currently available in the industry can
cope with these numbers. With the advent of combinatorial chemistry
(combichem) there is a high demand for synthetic chemists as well as
combichem and chemical information scientists.

20. History of chemical information science
• Chemical information has been collected and indexed for
more than 100 years now, for most of the time in the form of
books and journals.
 The printed materials (costly and time consuming) .
 Books also go missing and journals spend time at the
binders
 Since people are at the mercy of whatever index is available
and searching in time consuming
 Photocopy of the printed page – word processors (or)
computer program
 Chemistry material started appearing “on-line” form 1982
 In 1995, the world wide web started emerging

21. Societies, Conferences and Journals
 The oldest means of communication with talks and
demonstration remains important till the date.
 The royal society and other academies had formalized many
scientists communicate their results to one another by private
letters (or) through scientific correspondents. The royal society
published ‘Philosophical Transactions’ giving birth to the
scientific paper.
 1778: Chemisches Journal is thought to be the first chem.
Journal. Lornez Von Crell established and published it from
1778 to 1784. It was renamed as Chemisches Annalen and
published from 1784 to 1803.
 1789: Antoine Laurent Lavoisier et al established Annales de
chimie.

22.  1832: Annalen der Pharmacie – changed the name to
Justus Liebigs Annalen der chemie and then to European
Journal of Organic Chemistry.
 1841: The chemical society of London was established.
 1847: Quarterly Journal of the chemical society of Londen
(later Journal of the chemical society) was first published
in 1871. It began including abstract of the chemical
literature.
 1848: The American Association of Advancement of Science
(AAAS) was founded (a sec devoted to chem).
 1857: The Societe Chemique de Paris…