GST 5083 - INFORMATION SYSTEMS & ELECTRONIC COMMERCE

MASTER OF BUSINESS ADMINISTRATION

Malaysian Graduate School of Entrepreneurship & Business

UNIVERSITI MALAYSIA KELANTAN( UMK SARAWAK )

GROUP MEMBERS

1. Arni B. Hj. Morshidi P14D461P2. Anisah Bt Ismail P14D389P3. Syarifah Rohaya Bt Wan Idris P14D397P4. Dayang Adelina Bt Hj Abang Muan P14D394P5. Norhana Aini Bt Saini P14D398P

DESIGNING DRUGS VIRTUALLY

CASE STUDY MEETING 5

Question 1•Why are computers so important in drug discovery?

Question 2•What roles are played by computers in the drug discovery process?

QUESTIONS

Question 1

Why are computers so important in drug discovery?

Traditional

• Rely on trial-and-error testing of chemical substances on cultured cells or animals, and matching the apparent effects to treatments

• Processes are painstaking and complicated. It is take a lot of time and a lot of process and too much trial-and-error.

• High attrition rate of failure

Question 1

Why are computers so important in drug discovery?

Modern

• 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

• 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

• Computation tools offer the advantage of delivering new drug candidates more quickly and at a lower cost

• Accurate and efficient process for developing effective medications and for understanding how drugs actually work

• 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 are played by computers in the drug discovery process?

Objective

• To find a chemical compound that can fit to a specific cavity on a protein target both geometrically and chemically

Biomedical Arena• Utilized to expedite and facilitate hit

identification, hit-to-lead selection, optimize the absorption, distribution, metabolism, excretion and toxicity profile and avoid safety issues

Question 2

What roles are played by computers in the drug discovery process?

Computer-aided drug design (CADD)• 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

• 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

Question 2

What roles are played by computers in the drug discovery process?

Information Technology (IT)

• Computer – analyzing molecular structure

• Databases – organizing data about specific molecules and compounds.

• Software’s – visualizing and modelling molecules

Question 2

What roles are played by computers in the drug discovery process?