Designing Drugs Virtually P14D461P - Arni B. Hj. Morshidi P14D389P - Anisah Bt Ismail P14D397P - Syarifah Rohaya Bt Wan Idris P14D394P - Dayang Adelina Bt Hj Abang Muan P14D398P - Norhana Aini Bt Saini 1 GST5083 INFORMATION SYSTEMS & ELECTRONIC COMMERCE

CASE SUMMARY Pharmaceutical companies and medical researchers finds developing new drugs very complicated and challenging as the traditional methods used usually will not produce accuracy; depending on a lot of trial and error as well as taking years before a new drug can be clinically proven safe for consumption. This case study explore into the experiences of medical researchers engaging technology to make drug discovery processes more effectively successful instead of relying on trial and error as well as making the processes more efficient to achieve higher quality. This is through development of new business processes for visualizing and designing new drugs; making use of computers and information technology to achieve this goal.

With the rising healthcare costs and frequent epidemic outbreaks of deadly diseases where control measures needs to be implemented to stop global outbreaks at an urgent speed to discover cures, the world needs an efficient and effective drug discovery process. To achieve this, a good integrated Information Technology Infrastructure, Enterprise System, Knowledge Management System with a good Database Management System linked with a good telecommunication linkages will assist medical researchers to achieve this goal. Examples of epidemic outbreaks diseases that claims a huge numbers of human lives.

Why are computers so important in drug discovery? 4 TRADITIONAL DRUG DISCOVERY PROCESS MODERN DRUG DISCOVERY PROCESS – (Structured-based Drug Design) l Process rely on trial and error, time consuming & less systematic. Results are inaccurate. l Medical researchers speed up the process by creating a huge libraries of potential compounds through the usage of information technology to help evaluate the structures and properties of molecules that are most likely to bind to target and rapidly search large database libraries of chemical structures in order to identify the most promising desired result(s). l Medical researchers look through natural substances found in soil, dyes and industrial chemicals and failed compounds from previous drug research efforts. Sample testing for impact on diseased cells. l More sample testings could be carried out and controlled by information technology allowing more intense sample testings which are automatic by machines. These tracking enable researchers to monitor and track down desired reaction(s). l Chosen result from trial and error testings by chance could only worked for certain cases but not overall. l Results are more accurate as technology automatically track desired reaction(s).

Why are computers so important in drug discovery? (cont.) Information technology coupled with enterprise system (client-server architecture) help to improve the efficiency of drug discovery process and effectively made the processes simpler to manage; achieving better results in the creation of successful drugs. These system help evaluate the drug molecules structures and properties to bind to desired target reaction and rapidly search database libraries of chemical structures to identify the most promising match. Researchers do not fully understand the “key” or the “lock” of molecules but with the use of powerful computerized system to analyze thousands of patterns, to find the match pattern and manufactured the discovered drug. 5

Structured-based Drug Discover Design (Enterprise System + Knowledge Management System + Relational DBMS) 6

What roles are played by computers in the drug discovery process? Through computer systems, drug discover process are optimized: Reducing the research years needed to design new drugs Comparing the traditional drug discovery process versus modern structure-based drug discovery process which are aided by information systems and information technology, the research for new drugs years could be reduced from about 10 years to around 5 years. 7

Computer aided drug design (CADD) that uses computational methods to stimulate drug receptor interactions are created to improve effectiveness of new drugs: CADD technique depends on bioinformatics tools, databases and applications of the developed Enterprise System to improve drug discovery processes 8

3D Quantitative Structure Activity Relationship (QSAR) are developed from the CADD technique to allow further refinement of the ligand molecule in-terms of chemical structure so as to improve biological activity 9

Other biological activities such as physiochemical descriptors which indulge parameters to account for hydrophobicity, electronic properties, steric effects, etc can be determined by computational methods 10

In conclusion, the roles played by computer- aided systems are to combine chemical and biological molecular structures in order to streamline drug discover design, development and optimization. CADD has extended its range of applications to handle all the stages in the drug discovery process from target identification to lead discovery, from lead optimization to preclinical or clinical trails. Medical researchers benefited from using structure-based design as it provides new process of visualizing and modeling promising compounds at the molecular level, enabling shorter time span to discover new drugs besides improving on the effectiveness of drugs as CADD allows more sample testing and system automatically track reactions of various molecular combinations. 11