Abstract
The drug discovery process in general is a very resource intensive undertaking that has existed for a very long time. In the last two decades, performing molecular simulations that determine the level of interaction between a protein and ligand have been refined to the point where they are now an essential part of the drug discovery process. These simulations serve to reduce the time to discovery and improve the positive “hit” rates when screening for molecule with biological activity. As a result, the chemical search space is greatly reduced in silico, prior to any in vitro experiments that validate the results. Recently, there have been many advances in computer science technologies that have improved the virtual screening process. This paper will give a brief overview of the virtual screening process and then summarize the current state-of-the-art technologies applied to virtual screenings. Both biomedical researchers and computer scientists can use this review as a guide to the implementation requirements for computational resources of virtual screening.
Keywords: Drug discovery, virtual screening, grid computing, cloud computing, parallel processing, virtualization, map reduce.
Current Pharmaceutical Design
Title:Virtual Screening Techniques and Current Computational Infrastructures
Volume: 22 Issue: 23
Author(s): Jason H. Haga, Kohei Ichikawa and Susumu Date
Affiliation:
Keywords: Drug discovery, virtual screening, grid computing, cloud computing, parallel processing, virtualization, map reduce.
Abstract: The drug discovery process in general is a very resource intensive undertaking that has existed for a very long time. In the last two decades, performing molecular simulations that determine the level of interaction between a protein and ligand have been refined to the point where they are now an essential part of the drug discovery process. These simulations serve to reduce the time to discovery and improve the positive “hit” rates when screening for molecule with biological activity. As a result, the chemical search space is greatly reduced in silico, prior to any in vitro experiments that validate the results. Recently, there have been many advances in computer science technologies that have improved the virtual screening process. This paper will give a brief overview of the virtual screening process and then summarize the current state-of-the-art technologies applied to virtual screenings. Both biomedical researchers and computer scientists can use this review as a guide to the implementation requirements for computational resources of virtual screening.
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Cite this article as:
H. Haga Jason, Ichikawa Kohei and Date Susumu, Virtual Screening Techniques and Current Computational Infrastructures, Current Pharmaceutical Design 2016; 22 (23) . https://dx.doi.org/10.2174/1381612822666160414142530
DOI https://dx.doi.org/10.2174/1381612822666160414142530 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
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