Technology has given us the powerful ‘WWW,’ which not only suffices our entertainment needs, but also influences our know-how and health. About information, you know how much the virtual space is brimming with it. But, when I say health, what is the first thing that comes to your mind? Yoga tutorials online? Meditation? A health expert’s blog? Some website selling medicine?
How about Drug Designing?
As a matter of fact, pharma companies are ransacking the big web in search of web applications and data that would lead them toward some ground-breaking drug discovery. And, of course, they have been immensely successful. But, what makes the Internet such a welcomed channel for such dry-lab scientific expeditions rather than some physical wet-lab analysis?
Well, one explanation could be that the web tools are universal.
Yes, most of the online applications needed for Computer-Aided Drug Designing (CADD) are available everywhere and can be accessed on different platforms. This dismisses the need of an end-user to specialize in different operating systems like Linux, Unix, Windows, etc.
It’s a way toward benefiting mankind with medicines created on shoe-string budgets.
Modeling the structure of potential medicines can take a backseat when a person has to purchase the licensed version of such software. For instance, software like FlexX, does offer a short trial period. But, a user can never run another trial package on the same computer using the same IP again. Obviously, there isn’t any option left with him than to buy it. Else, he has to abandon the tool totally. On the other hand, online tools slam such inconveniences by offering freeware that need no installation or updation.
A project can be submitted to multiple software.
This is helpful especially if a person has research in mind. Activities like virtual screening, molecular docking or quantum chemical calculations need to be precise. A single software may not be able to produce accurate results. Hence, it is important that these results are cross-checked using other similar tools. The wet-lab analysis is always there to facilitate the final verification. But, before that, the online resources must be utilized well for proper calculations.
Most of the data that a designer needs are easily available on the Internet.
CADD needs the support of a huge quantity of data – from protein databases, molecule archives and scientific journals about biological activities of similar drug structures, physicochemical properties, interactions with other molecules, etcetera. Of course, the Internet is all open for such purposes.
The Internet, in fact, is the ultimate repository of valuable resources needed for novel drug building. Remember Relenza and Tamiflu, the drugs that treat influenza? Yes, they were created using this very in silico method. Another big splash, the HIV protease inhibitor, which still is a potent controller of the deadly disease, was also created via CADD. Of course, with time, the algorithms have evolved, computing abilities have drastically exploded and Drug Designing has become a cost-cutting, time-saving process. That is to say, most amazingly, computers and the Internet have turned into life saviors.
A post by Chayanika Deka. 12th February, 2015.