The Role of Bioinformatics in The Drug Discovery Process

AN
UNDERGRADUATE SEMINAR
PRESENTATION
On
The Roles Of Bioinformatics in the Drug
Discovery Process
Department of Biochemistry,
Faculty of Life Sciences,
University of Ilorin, March 2015.
THEROLESOFBIOINFORMATICSINTHEDRUGDISCOVERYPROCESS
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Department of Biochemistry, Faculty of Life Sciences, University of Ilorin, Ilorin.

THE ROLES OF BIOINFORMATICS
IN
THE DRUG DISCOVERY PROCESS
Presented
By
ADEBOWALE, Qazeem Omotola
11/55EH018
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OUTLINES
Introduction
The Drug Discovery
Applications of Bioinformatics
in The drug Discovery Process
Conclusion
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Definition of Bioinformatics
As defined by National Center for
Biotechnology Information (2001).
As defined by Lopresti (2008).
Aims of Bioinformatics
To Store and arrange,
To analyze,
To interpret vast amount of large data
INTRODUCTION
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Department of Biochemistry, Faculty of Life
Sciences, University of Ilorin, Ilorin.

Figure 1: Illustrating the definition of bioinformatics
(Lopresti, 2008).
INTRODUCTION (Contd.)
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THE DRUG DISCOVERY
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What is Drug?
In pharmacology, Drug is any chemical
agent that alters the biochemical or
physiological processes of tissues or
organisms (United Nations Office Drug and
Crime, 2015 ).

Definition of drug
discovery
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Developing a new drug (figure 2) is
Lengthy (Ibekwe and Ameh, 2014),
Risky
It involves a number of processes, that
are very expensive, figure 3, (Bie et al,
2015).
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Review and approval by Food &
Drug Administration
1 compound
approved
Phase III: Confirms effectiveness and monitors adverse
reactions from long-term use in 1,000 to
5,000 patient volunteers.
Phase II: Assesses effectiveness and looks for
side effects in 100 to 500 patient volunteers.
Phase I: Evaluates safety and dosage
in 20 to 100 healthy human volunteers.
5 compounds enter
clinical trials
Discovery and preclininal testing:
Compounds are identified and evaluated in
laboratory and animal studies for safety,
biological activity, and formulation.
5,000 compounds
evaluated
0 2 4 6 8 10 12 14 Years 16
Figure 2 : how risky and lengthy traditional drug discovery is (Source: Tufts
Center for the Study of Drug Development)

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Figure 3 : How expensive the traditional drug discovery is
(Jayaram et al.)

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Stages involve in the
discovery of drugs (figure 4)

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Drug Discovery & Development
Identify disease
Isolate protein
involved in
disease (2-5 years)
Find a drug effective
against disease protein
(2-5 years)
Preclinical testing
(1-3 years)
Human clinical trials
(2-10 years)
FDA approval
(2-3 years)
Figure 4: Illustrating the stages of drug
discovery process (according to Tenthoff,
2006)

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APPLICATION OF
BIOINFORMATICS IN
THE DRUG DISCOVERY
PROCESS

The application of bioinformatics cut
across all the process of drug discovery,
thereby
Reducing the risk of drug failure
Making it a bit cheaper
Reducing the time spent in the
discovery
And also automates the entire process,
thereby reducing human intervention.
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ROLES OF BIOINFORMATICS IN THE DRUG DISCOVERY PROCESS

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APPLICATIONS OF THE DRUG DISCOVERY PROCESS
IN TARGET IDENTIFICATION:
One need to know about the molecular bases
of the disease
Bioinformatics method have been used to
virtually screen target for compound that
binds and inhibit the protein (Searls , 2000).

IN TARGET VALIDATION
A target needs to be evaluated to ensure
that modulation of the target, will have
desired therapeutic effect.
This process can be accelerated with
bioinformatics tools, therefore speeds up
target validation step significantly (searls
, 2000).
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APPLICATIONS OF THE DRUG DISCOVERY PROCESS

IN LEAD IDENTIFICATION
High throughput screening is a major
strategy for the discovery of new leads
(Evans 2009).
With Bioinformatics, protein targets are
screened against database of small
molecule compounds, to see which
molecule binds strongly to the targets.
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IN LEAD OPTIMIZATION
The computational technique used in
refining the structure of lead compound is
QSAR - Quantity Structure Activity
Relationship (Roa and Srinivas 2011).
The information from QSAR can be used
to suggests new chemical modifications
for synthesis and testing (Roa and
Srinivas 2011).
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IN PRE CLINICAL TESTING
Test is done with or without the use of
animals
Purpose: To limit the risk of novel
drugs
Preclinical testing involves:
Pharmacology,
Toxicology,
Pharmacokinetics, etc. (Roa and
Srinivas 2011).
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ROLES IN CLINICAL TRIALS
The bioavailability and bioactivity of drugs are:
absorption, distribution, metabolism, excretion,
toxicity (ADMET) and efficacy (Roa and Srinivas
2011).
Although these properties are usually
measured in the lab, they can also be
predicted in advance with bioinformatics such
as C2-ADME, TOPKAT, CLOGP, DrugMatrix,
AbSolv, Bioprint, GastroPlus (Roa and Srinivas
2011).
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Identify disease
Isolate protein
Find drug
Preclinical testing
GENOMICS, PROTEOMICS & BIOPHARM.
HIGH THROUGHPUT SCREENING
MOLECULAR MODELING
VIRTUAL SCREENING
COMBINATORIAL CHEMISTRY
IN VITRO & IN SILICO ADME MODELS
Potentially producing many more targets
and “personalized” targets
Screening up to 100,000 compounds a
day for activity against a target protein
Using a computer to
predict activity
Rapidly producing vast numbers
of compounds
Computer graphics & models help improve activity
Tissue and computer models begin to replace animal testing
Figure 5 : Summary of the application of bioinformatics in the
drug discovery process (According to Searls , 2000).

The drug discovery and development process is a long
and expensive one. It starts from target identification, to
Clinical trials before it is being approved.
Therefore before any newly discovered drug is placed
on the market, it must undergo extreme preclinical and
clinical tests and get a regulatory approval.
Due to the limitation of throughput, accuracy and cost,
experimental techniques cannot be applied widely, therefore,
in recent times the drug discovery process has shifted to the
use of BIOINFORMATICS.
Bioinformatics approach has been of great importance to
develop fast and accurate target identification and
prediction method for the discovery.
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CONCLUSION

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The Role of Bioinformatics in The Drug Discovery Process

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