Week 5 power point slide -3-case study 3- designing drug virtually

1. INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY
ASSIGNMENT 5 – CASE STUDY 1
TITLE: DESIGNING DRUG VIRTUALLY
LECTURER: PROFESSOR DR. RUSLI ABDULLAH
(email: rusli@upm.edu.my)
GROUP 13 Matrix No:
1. Hj Nasseruddin Bin Hj Abdul Jabar - P13D142P
2. Hj Zulkifflee Bin Hj Sofee - P13D136P
3. Chong Min Fatt - P13D154P
Prepared by: Hj Zulkifflee
1

2. • Questions:-
• Question 1. Why are computers so
important in drug discovery?
• Question 2. What roles are played by
computers in the drug discovery process?
2
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

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
3
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

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.
4
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

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.
5
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

6. Question 1. Why are computers so important in drug discovery?
Computers are so important in drug discovery because:-
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.
6
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

7. Continue
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
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

8. 8
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY
Overview of the X-ray Crystallographic Method

9. Continue
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.
9
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

10. Question 2. What roles are played by computers in the drug
discovery process?
In the drug discovery process computers played many roles such
as:-
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.
10
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

11. Continue
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).
11
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

12. Continue
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.
12
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

13. Continue
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
13
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

14. 14
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY
Designing potential new drugs using computational approaches and
chemical/biological experiments

15. Conclusion
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
15
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY

16. THANK YOU
• PREPARED BY GROUP 13:
HAJI ZULKIFFLEE BIN HAJI SOFEE - P13D136P
HAJI NASSERUDDIN BIN HAJI ABDUL JABAR - P13D142P
CHONG MIN FATT - P13D154P
INFORMATION SYSTEMS & ELECTRONIC COMMERCE – GST 5083
DESIGNING DRUG VIRTUALLY
16