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Comparative Studies | Computer Science & Engineering | India | Volume 5 Issue 1, January 2016

Virtual Screening through Substructure Matching

Kunal Sonalkar | Akshay Jain ^[2]

Abstract: Virtual Screening involves use of computational techniques for selection of active compounds from a pool of unscreened compounds. It is the elementary phase of drug-development process. These selected active compounds are then further subjected to screening against specific biological target There are two types of virtual screening techniques Ligand-based and Structure-based. Our project deals with ligand-based screening approach. This approach is used in the absence of biological targets 3D structure synopsis and it banks on the knowledge of active and inactive compounds for the specific target. The number of computing tools and software using target and ligand based drug discovery is increasing at an exponential rate. When we use computational techniques to find the maximum common sub graph between two compounds it is very economical as compared to wet lab experiments

Keywords: virtual screening, MCS problem, parallel computing, substructure matching

Edition: Volume 5 Issue 1, January 2016,

Pages: 663 - 666

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