BackgroundIn-silico methods are an integral part of modern drug discovery paradigm. Virtual screening, an in-silico method, is used to refine data models and reduce the chemical space on which wet lab experiments need to be performed. Virtual screening of a ligand data model requires large scale computations, making it a highly time consuming task. This process can be speeded up by implementing parallelized algorithms on a Graphical Processing Unit (GPU).ResultsRandom Forest is a robust classification algorithm that can be employed in the virtual screening. A ligand based virtual screening tool (GPURFSCREEN) that uses random forests on GPU systems has been proposed and evaluated in this paper. This tool produces optimized results at a lower execution time for large bioassay data sets. The quality of results produced by our tool on GPU is same as that on a regular serial environment.ConclusionConsidering the magnitude of data to be screened, the parallelized virtual screening has a significantly lower running time at high throughput. The proposed parallel tool outperforms its serial counterpart by successfully screening billions of molecules in training and prediction phases.
The biological significance of proteins attracted the scientific community in exploring their characteristics. The studies shed light on the interaction patterns and functions of proteins in a living body. Due to their practical difficulties, reliable experimental techniques pave the way for introducing computational methods in the interaction prediction. Automated methods reduced the difficulties but could not yet replace experimental studies as the field is still evolving. Interaction prediction problem being critical needs highly accurate results, but none of the existing methods could offer reliable performance that can parallel with experimental results yet. This article aims to assess the existing computational docking algorithms, their challenges, and future scope. Blind docking techniques are quite helpful when no information other than the individual structures are available. As more and more complex structures are being added to different databases, information-driven approaches can be a good alternative. Artificial intelligence, ruling over the major fields, is expected to take over this domain very shortly.
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