
Virtual Screening is a technique in chemo informatics used for Drug discovery by searching large libraries of molecule structures. Virtual Screening often uses SVM, a supervised machine learning technique used for regression and classification analysis. Virtual screening using SVM not only involves huge datasets, but it is also compute expensive with a complexity that can grow at least up to O(n2). SVM based applications most commonly use MPI, which becomes complex and impractical with large datasets. As an alternative to MPI, MapReduce, and its different implementations, have been successfully used on commodity clusters for analysis of data for problems with very large datasets. Due to the large libraries of molecule structures in virtual screening, it becomes a good candidate for MapReduce. In this paper we present a MapReduce implementation of SVM based virtual screening, using Spark, an iterative MapReduce programming model. We show that our implementation has a good scaling behaviour and opens up the possibility of using huge public cloud infrastructures efficiently for virtual screening.
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 6 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Average | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Average |
