1) Previously, traditional drug discovery relied on lengthy trial-and-error testing but computers now play a key role by analyzing molecular structures in databases to identify candidate molecules that are most likely to bind to targets. 2) Computer-aided drug design (CADD) uses computational chemistry across all stages of drug discovery to expedite processes like hit identification, lead optimization, and evaluating absorption and toxicity profiles. 3) CADD involves using software to visualize and model molecules in order to determine receptors, facilitate hit-to-lead selection, and design novel drugs through structure-based and ligand-based drug design.

1. DESIGNING DRUG VIRTUALLY
- Case Study
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Ismail bin Mahedin – P13D122P
Samat Haron bin Joll – P13D123P
Hjh Sulzarina Bt Hj Mohamed – P13D119P
Dayang Suhana Bt Awang Bujang –P13D152

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Case Study Questions:-

3. Introduction
Drug design is a process which involves the identification of a
compound that displays a biological profile and ends when the
biological profile and chemical synthesis of the new chemical entity
are optimized
Drug designing is otherwise known as rational drug design and it is
a method of finding new medications based on the biological
receptors and target molecules. It involves the designing of small
molecules which is complementary to the biological receptor to
which they bind and interact to cause the pharmacological actions
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4. Modern method of drug designing is done with the aid of computers and
hence the process is known as Computer Assisted/Aided Drug Design
(CADD). It uses computational chemistry to study about the drugs and related
biological active molecules. The major aim is to find whether the given
molecule bind to the target and causes pharmacological actions or not. The
basic steps involved in CADD are:
Hit identification using virtual screening.
• Hit‐to‐lead optimization of affinity and selectivity.
• Lead optimization of other pharmaceutical properties maintaining
affinity.
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5. Case Summary
This case study described the experience of the medical researchers 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 methods were 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 designing new
drugs as well as the use of powerful computers and information technology.
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6. • i. 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.
ii. The traditional drug discovery process are painstaking and
complicated. It is take a lot of time and a lot of process and too
much trial and error.
iii. 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.
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Computers are so important in drug discovery because:-

7. iv. The researchers had no idea
and not understand the “ key” or the
“lock”.
v. Scientists were used the
powerful computers to analyze
thousands of interference patterns.
vi. Reseachers must find a custom
molecule to fit that particular “lock”
vii. 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. 7

8. Subsequently, researchers must find a custom
molecule to fit that particular “lock”.
This is because the molecule must be able to:-
i. Bind the target
ii. Be synthesized and manufacture in large
quantities
iii. Be 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.
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9. i. In the field of medicine, drug
discovery is the process by which new
candidate medications are discovered.
ii. 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.
iii. It is generally recognized that drug
discovery and development are very time
and resources consuming processes.
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In the drug discovery process computers played many roles such as:-

10. • iv. 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.
v. In biomedical 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.
vi. The result is determination of specific
receptors(targets).
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11. vii. 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.
viii. Drug researchers using structure-based
design benefit from a new process of visualizing
and modeling promising compounds at the
molecular level.
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12. Briefly, the IT plays an important role in drug discovery
process by :-
Computer --- Analyzing molecular structure
Database --- Organizing data about specific molecules
And compounds
Softwares --- Visualizing and modeling molecules
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13. The drug designing softwares such as Insight II, Discovery Studio,
Materials Studio, Accord, Prime and Jaguar are used for structure
based drug designing and drug designing softwares such as Glide,
Macro Model, Auto‐dock and Argus lab are used for ligand based
drug designing. In addition, structural based drug designing
softwares are used for molecular modeling, protein modeling and
gene sequence analysis. In case of ligand based drug designing
softwares are mainly used for docking the ligand with target drug
molecules.
Therefore, these structure based and ligand based drug
designing softwares have potential applications in the
pharmaceutical or biotechnology field to design novel drugs. A
computer needs software for its functions such as programs.
This software makes our work simpler and faster. Various
companies such as Accelrys, Schrodinger, Auto Dock and Argus
Lab offering drug designing softwares
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