2017
DOI: 10.5530/ijper.51.1.6
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DUSR (Distributed Ultrafast Shape Recognition): a Hadoop Based Tool to Identify Similar Shaped Ligand Molecules

Abstract: Background: Identifying potential drug candidates through Ligand-based virtual screening is often associated with processing of huge amount of data and hence is a computational intensive task. Ultrafast Shape Recognition (USR) algorithm has been reported as a faster alternative for molecular shape comparison which maps the chemical structure of query ligand into its shape moment vector to find novel chemical scaffolds in chemical compound libraries. The USR algorithm however was devoid of the ability to discri… Show more

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