<it>Sanjeevini: </it>a freely accessible web-server for target directed lead molecule discovery

• Main Authors: Jayaram B, Singh Tanya, Mukherjee Goutam, Mathur Abhinav, Shekhar Shashank, Shekhar Vandana
• Format: Article
• Language: English
• Published: BMC 2012-12-01
• Series: BMC Bioinformatics

<p>Abstract</p> <p>Background</p> <p>Computational methods utilizing the structural and functional information help to understand specific molecular recognition events between the target biomolecule and candidate hits and make it possible to design improved lead molecules for the target.</p> <p>Results</p> <p><it>Sanjeevini </it>represents a massive on-going scientific endeavor to provide to the user, a freely accessible state of the art software suite for protein and DNA targeted lead molecule discovery. It builds in several features, including automated detection of active sites, scanning against a million compound library for identifying hit molecules, all atom based docking and scoring and various other utilities to design molecules with desired affinity and specificity against biomolecular targets. Each of the modules is thoroughly validated on a large dataset of protein/DNA drug targets.</p> <p>Conclusions</p> <p>The article presents <it>Sanjeevini</it>, a freely accessible user friendly web-server, to aid in drug discovery. It is implemented on a tera flop cluster and made accessible via a web-interface at <url>http://www.scfbio-iitd.res.in/sanjeevini/sanjeevini.jsp</url>. A brief description of various modules, their scientific basis, validation, and how to use the server to develop <it>in silico </it>suggestions of lead molecules is provided.</p>