Designing Drug Virtually

Why are computers so important in drug discovery?

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’s 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 sing robots to quickly review hundreds of thousands of sample to see if any worked.

iv)                 The researchers had no idea and not understand the ‘key’ of the ‘lock’.

v)                  Scientists were used the powerful computers to analyze thousands of interference patterns.

vi)                 Researchers 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.

Subsequently, researchers must find a custom molecule to fit that particular ‘lock’. This is because the molecule must be able to:

-          Bind the target

-          Be synthesized and manufacture in large quantities

-          Be metabolized by the body at just the right rate

These are the reasons 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.

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

Roles played by computers in the drug discovery process as below:

a)      In the field of medicine, drug discovery is the process by which new candidate medications are discovered.

b)      The objective of drug design is to find chemical compound that can fit to a specific cavity on a protein target both geometrically and chemically.

c)       It is generally recognized that drug discovery and development are very time and resources consuming processes.

d)      There is ever growing effort to apply computational power to combined chemical and biological space in order to streamline drug discovery, design. Development and optimization.

e)      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.

f)       The result is determination of specific receptors (targets).

g)      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.

h)      Drug researchers using structure-based design benefit from a new process of visualizing and modeling promising compounds at the molecular level.