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CHEMOINFORMATICS

Chemoinformatics refers to using computer science and information techniques to aid drug discovery. It helps identify potential drug targets and lead compounds through analyzing chemical databases and virtual screening. Chemoinformatics also enables predicting molecular properties and activities through quantitative structure-activity relationship models to establish relationships between chemical structure and biological activity.

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101 views13 pages

CHEMOINFORMATICS

Chemoinformatics refers to using computer science and information techniques to aid drug discovery. It helps identify potential drug targets and lead compounds through analyzing chemical databases and virtual screening. Chemoinformatics also enables predicting molecular properties and activities through quantitative structure-activity relationship models to establish relationships between chemical structure and biological activity.

Uploaded by

Piyush
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CHEMOINFORMATICS

IN
DRUG DISCOVERY

SUBMITTED BY- PIYUSH 194


SWAPNIL MEENA 674
CHEMOINFORMATICS-

• Cheminformatics(also known as chemoinformatics) refers to the use of physical


chemistry theory with computer and information science techniques – so called
“in silico” techniques – in application to a range of descriptive and prescriptive
problems in the field of chemistry, including in its application to biology and
related molecular fields.

• Such in silico techniques are used, for example, by pharmaceutical companies


and in academic settings to aid and inform the process of drug discovery, for
instance in the design of well- defined combinatorial libraries of synthetic
compounds, or to assist in structure- based drug design.
HISTORY-
Cheminformatics has been an active field in various guises since the
1970s and earlier, with activity in academic departments and
commercial pharmaceutical research and development departments.
The term chemoinformatics was defined in its application to drug
discovery by F.K. Brown in 1998.

Since then, both terms, cheminformatics and chemoinformatics, have


been used,[although, cheminformatics appears to be more frequently
used, despite academics in Europe declaring for the variant
chemoinformatics in 2006. In 2009, a prominent Springer journal in the
field was founded by transatlantic executive editors named the Journal
of Cheminformatics.
DRUG DISCOVERY-
• Drug discovery is the process through which potential new
therapeutic entities are identified, using a combination of
computational, experimental, translational, and clinical models.
Despite advances in biotechnology and understanding of biological
systems, drug discovery is still a lengthy, costly, difficult, and
inefficient process with a high attrition rate of new therapeutic
discovery.

• Drug design is the inventive process of finding new medications


based on the knowledge of a biological target. In the most basic
sense, drug design involves the design of molecules that are
complementary in shape and charge to the molecular target with
which they interact and bind.
HISTORY-
• The idea that the effect of a drug in the human body is mediated by
specific interactions of the drug molecule with biological
macromolecules, (proteins or nucleic acids in most cases) led
scientists to the conclusion that individual chemicals are required for
the biological activity of the drug. This made for the beginning of the
modern era in pharmacology, as pure chemicals, instead of crude
extracts of medicinal plants, became the standard drugs.
• Examples of drug compounds isolated from crude preparations are
morphine, the active agent in opium, and digoxin, a heart stimulant
originating from Digitalis lanata. Organic chemistry also led to the
synthesis of many of the natural products isolated from biological
sources.
Historically, substances, whether crude extracts or purified chemicals, were
screened for biological activity without knowledge of the biological target. Only
after an active substance was identified was an effort made to identify the target.
This approach is known as classical pharmacology, forward pharmacology, or
phenotypic drug discovery.

Gertrude Elion, working mostly with a group of fewer than 50 people on purine
analogues, contributed to the discovery of the first anti-viral; the first
immunosuppressant (azathioprine) that allowed human organ transplantation;
the first drug to induce remission of childhood leukemia; pivotal anti-cancer
treatments; an anti-malarial; an anti-bacterial; and a treatment for gout.
Cloning of human proteins made possible the screening of large
libraries of compounds against specific targets thought to be linked to
specific diseases. This approach is known as reverse pharmacology and
is the most frequently used approach today.[17]

In the 2020s, qubit and quantum computing started to be used to


reduce the time needed to drug discovery.[
ROLE OF CHEMOINFORMATICS IN DRUG
DISCOVERY-
• Chemoinformatics, an interdisciplinary field at the crossroads of
chemistry, computer science, and data analytics, has emerged as a
powerful tool in modern drug discovery and development. It
combines the principles of chemistry, information technology, and
statistics to analyze and extract meaningful insights from vast
amounts of chemical data. Chemoinformatics enables scientists to
understand the behavior of molecules, predict their properties, and
accelerate the discovery of novel drugs.
Chemoinformatics plays a crucial role in various stages of drug
discovery, starting from target identification to lead optimization.
Through computational techniques, chemoinformatics aids in the
identification and selection of potential drug targets, allowing
researchers to focus their efforts on specific biological processes or
molecular structures. By analyzing chemical databases and virtual
screening, chemoinformatics helps identify lead compounds that
have the potential to interact with the target and exhibit desired
pharmacological properties.
One of the core areas of chemoinformatics is the prediction
of molecular properties and activities. Quantitative
Structure- Activity Relationship (QSAR) models are used to
establish the relationship between the chemical structure of
a compound and its biological activity. These models enable
researchers to predict the activity of untested compounds,
saving time and resources in the drug discovery process.

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