Abstract
Virtual screening (VS) is a advanced technology to find some potential drugs from a large scale of small molecules, which will generate intensive results data. The data processing in VS is a key problem because of its scale. In the present work, we performed a study of exploiting MapReduce computing model to Parallel Process of Virtual Screening Result File. The results showed that it costs much less time using the combined methods. Hence, we recommend the efficient methods to process the results from large scale virtual screening.
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References
Ai-lin, L.I.U., Guan-hua, D.U.: Research progress of virtual screening aided drug discovery. Acta Pharmaceutica Sinica 06, 566–570 (2009)
Chunming, Z.J.R., Tingting, H.: An approach for storing and accessing small files on hadoop. Computer Applications and Software 29(11) (2012)
Dean, J., Ghemawat, S.: Mapreduce: simplified data processing on large clusters. Commun. ACM 51(1), 107–113 (2008)
Apache Hadoop. hadoop, http://hadoop.apache.org/
Hu, R., Barbault, F., Maurel, F., Delamar, M., Zhang, R.: Molecular dynamics simulations of 2-amino-6-arylsulphonylbenzonitriles analogues as hiv inhibitors: Interaction modes and binding free energies. Chemical Biology & Drug Design 76(6), 518–526 (2010)
Kuntz. dock, http://dock.compbio.ucsf.edu/DOCK_6/index.htm
Watson, P., Leahy, D., Cala, J., Sykora, V., Hiden, H., Woodman, S., Taylor, M., Searson, D.: Cloud Computing for Chemical Activity Prediction, Computing Science, Newcastle University (2011)
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Ma, N., Hu, R., Zhang, R. (2013). Parallel Process of Virtual Screening Result File Based on Hadoop. In: Tan, Y., Shi, Y., Mo, H. (eds) Advances in Swarm Intelligence. ICSI 2013. Lecture Notes in Computer Science, vol 7929. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-38715-9_61
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DOI: https://doi.org/10.1007/978-3-642-38715-9_61
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-38714-2
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