Case Study 14: Designing Drugs Virtually
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| Sample of Drugs Molecule |
INTRODUCTION
In this case, the
experience of the medical research engaged in drug discovery by showing how
technology can benefit the business performance through the acquisition and
application of knowledge. In order to success and survive in all areas of
business including medical research, it is vital to facilitate access to
knowledge, improving the quality and currency of knowledge as well as using
that knowledge to improve the business processes. It is challenging to develop
new drugs because drug discovery process is so painstaking and complicated.
Traditional method was not very accurate or effective and depended too much on
trial-and-error. However, the processes of drug discovery have been changed by
the development of new processes for visualizing and design new drugs as well
as the use of powerful computers and information technology.
CASE STUDY QUESTION.
Question 1:
Why are computers so
important in drug discovery?
Answer
Previously,
traditional methods of drug discovery rely on trial-and-error testing of
chemical substances on cultured cells or animals, and matching the apparent
effects to treatments.
The traditional drug
discovery processes are painstaking and complicated. It is take a lot of time
and a lot of process and too much trial-and-error.
Drug discovery and
development is an intense, lengthy and an interdisciplinary endeavour. Drug
development companies tried to speed up the process by creating huge libraries
of potential compounds and using robots to quickly review hundreds of thousands
of sample to see if any worked. For the pharmaceutical industry, the number of
years to bring a drug from discovery to market is approximately 12-14 years and
costing up to $ 1.2 - $ 1.4 billion dollars.
The use of
complementary experimental and informatics techniques increases the chance of
success in many stages of the discovery process, from the identification of
novel targets and elucidation of their functions to the discovery and
development of lead compounds with desired properties.
The researchers had no
idea and not understand the “key” or the “lock”. Scientists were used the
powerful computers to analyze thousands of interference patterns.
Next, researchers must
find a custom molecule to fit that particular “lock”.
The molecule must be
able to bind to target, be synthesized and manufactured in large quantities,
and be metabolized by body at just the right rate.
High attrition rate of
failure – traditional development process has resulted in high attrition rates
with failures attributed to poor pharmacokinetics (39%), lack of efficacy
(30%), animal toxicity (11%), adverse effects in humans (10%) and various
commercial and miscellaneous factors.
Computation tools offer the advantage of delivering new drug candidates more quickly and at a lower cost to discover of drug for rate and unusual disease treatment.
Accurate and efficient process for developing effective medications and for understanding how drugs actually work.
Computation tools offer the advantage of delivering new drug candidates more quickly and at a lower cost to discover of drug for rate and unusual disease treatment.
Accurate and efficient process for developing effective medications and for understanding how drugs actually work.
Subsequently,
researchers must find a custom molecule to fit that particular “lock”.
This is because the molecule must be able to bind to the target synthesized and manufacture in large quantity metabolized by the body at just the right rate· That is why computers are so important in the drug discovery process.
This is because the molecule must be able to bind to the target synthesized and manufacture in large quantity metabolized by the body at just the right rate· That is why computers are so important in the drug discovery process.
Eventually, the
high-powered computers help evaluate the structures and properties of molecules
that are most likely to bind to that target and rapidly search database
libraries of chemical structures in order to identify the most promising
candidates.
Question 2:
What roles played by
computers in the drug discovery process?
Answer
Generally, in the
field of medicine, drug discovery is the process by which new candidate medications
are discovered. The objective of drug design is to find a chemical compound
that can fit to a specific cavity on a protein target both geometrically and
chemically. It is generally recognized that drug discovery and development are
very time and resources consuming processes. There is an ever growing effort to apply computational power to the combined
chemical and biological space in order to streamline drug discovery, design,
development and optimization.
In bio-medical arena, computer-aided is being utilized to expedite and facilitate hit identification, hit-to-lead selection, optimize the absorption, distribution, metabolism, excretion and toxicity profile and avoid safety issues. The development of any potential drug begins with years of scientific study to determine the biochemistry behind a disease, for which pharmaceutical intervention is possible. The result is the determination of specific receptors (target).
In bio-medical arena, computer-aided is being utilized to expedite and facilitate hit identification, hit-to-lead selection, optimize the absorption, distribution, metabolism, excretion and toxicity profile and avoid safety issues. The development of any potential drug begins with years of scientific study to determine the biochemistry behind a disease, for which pharmaceutical intervention is possible. The result is the determination of specific receptors (target).
In the modern era,
computer-aided drug design (CADD) has considerably extended its range of
applications, spanning almost all stages in the drug discovery pipeline, from
target identification to lead discovery, from lead optimization to preclinical
or clinical trials. Drug researchers using structure-based design benefit from
a new process of visualizing and modeling promising compounds at the molecular
level. Facilitate the acquisition and application of knowledge.
Improving the quality and currency of knowledge. Improve business processes in all areas of business as well as in medical research. Assist in building hypotheses about desirable chemical properties when designing the drugs, to refine and modify drugs candidates.
Compound databases provide the physico-chemical structural data for computational drug discovery method used in component screening and profiling.
Briefly, the IT
plays an important role in drug discovery process by: Computer – analyzing
molecular structure Databases – organizing data about specific molecules and
compounds. Software’s – visualizing and modeling molecules Designing potential
new drugs using computational approaches and chemical/ biological experiments:
