Autodock as an example of Cloud Computing in HTS
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Posted On :
Jan-13-2012
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Article Word Count :
808
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High throughput screening technology is no more straight forward and conventional as it was in the early period of discovery. Since its discovery in 1990s’ a lot of modifications have been imparted to improve the parameters of HTS.
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Introduction
High throughput screening technology is no more straight forward and conventional as it was in the early period of discovery. Since its discovery in 1990s’ a lot of modifications have been imparted to improve the parameters of HTS. Formerly, HTS relied only on the assays which helped in the discovery of highly useful inhibitors like imatinib, velcade, gemcitabine and the list goes on. These inhibitors enjoyed the successful trials on clinical applications and were started to be used worldwide to cure many diseases. However, with the passage of time computational technologies started to predict models for effective inhibitor designing. This virtual screening gained popularity for developing inhibitor analogs in a time and cost effective manner. Today is the period of cloud computing, the amalgamation of high throughput screening and virtual screening. It further revolutionizes the process of drug discovery via HTS and makes the process easier, quick and cost effective.
The term cloud computing is coined for technologies that provide software, data access, computation and storage services over a network i.e. internet. Cloud computing does not require configuration of the system that delivers the services or physical location of end-user. It is analogous to a movie which is enjoyed by the viewers without knowing the technical complexities involved before delivering it to the market. Cloud computing is an internet based application whose infrastructure contains services delivered through shared data centers [1]. This sharing of data lessens the technology gaps around the globe. Cloud computing offers easy and quick access to computational resources to the researchers in order to facilitate the drug discovery process.
Computer-Aided Drug Discovery (CAAD) technologies have speeded up the process of high throughput screening. Also, HTS allows the screening of thousands of chemical libraries for a variety of targets in a very short time. This results in a large amount of data available regarding the inhibitors, hits, leads, candidates and subsequently the drugs. Only screening with high speed is of no use unless a proper storehouse for this data is available. This storehouse should be specific for the type of research being conducted and should have the ability to arrange the data in an appropriate manner so that it can be analyzed and used easily later on for further research. Cloud computing provides such softwares which are potential storehouses and impending organizers of data. The user just needs to have quick access to a network (internet) to avail these facilities.
Drug discovery widely focuses on the interaction of inhibitors to the targets. This interaction has central role in the development of drugs. The receptor site may interact with the water molecules. Proper docking of the inhibitor on the receptor site of target is crucial for accomplishing the drug activity. Autodock is the most widely used docking software around the globe. It is the internet distributed grid used for computing. Other computational programs include IBM’s World Community Grid Project. These programs allow development and analysis of millions of models for potent candidates [2].
Conclusion
Taken together, cloud computing is a positive and highly useful approach in HTS. It helps in solving initial mysteries regarding important compounds in drug discover for example, apoptosis inhibitors, parp inhibitors, egfr inhibitors etc. and their analogs. The chief advantage is the flexibility of cloud computing which allows only required details to be provided to the user on the cost of mere internet access. It is interesting to notice that cloud computing opens doors for not only high budget pharmaceutical and research industries but also provides opportunities to low budget researchers at their door steps.
References
Buyya R, Yeo CS et al. Market-Oriented Cloud Computing: Vision, Hype, and Reality for Delivering IT Services as Computing Utilities. Department of Computer Science and Software Engineering, University of Melbourne, Australia. p. 9. Retrieved 2008-07-31.
Morris GM, Huey R et al. AutoDock4 and AutoDockTools4: Automated docking with selectie receptor flexibility. J Comput Chem 2009Dec; 30(16): 2785-2791.
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http://www.articleseen.com/Article_Autodock as an example of Cloud Computing in HTS_133122.aspx
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To meet customers's needs and satisfaction, our purpose is to provide scientists world-wide an easy access to the most innovative life science reagents like Pazopanib, Nilotinib, Paclitaxel and to help them make more significant discoveries.
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Keywords :
Paclitaxel, Nilotinib,
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Health and Fitness
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Medicine
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