Department of Chemistry, Indian Institute of Technology, Hauz Khas, New Delhi-110016, India.
BMC Bioinformatics. 2012;13 Suppl 17(Suppl 17):S7. doi: 10.1186/1471-2105-13-S17-S7. Epub 2012 Dec 13.
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.
Sanjeevini 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.
The article presents Sanjeevini, 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 http://www.scfbio-iitd.res.in/sanjeevini/sanjeevini.jsp. A brief description of various modules, their scientific basis, validation, and how to use the server to develop in silico suggestions of lead molecules is provided.
利用结构和功能信息的计算方法有助于理解目标生物分子与候选命中物之间的特定分子识别事件，并有可能为目标设计改进的先导分子。
Sanjeevini 代表了一项大规模的持续科学努力，为用户提供了一个免费访问的最先进的蛋白质和 DNA 靶向先导分子发现软件套件。它具有包括自动检测活性位点、扫描百万化合物库以识别命中分子、全原子对接和评分以及其他各种设计具有所需亲和力和特异性的分子的工具，以针对生物分子靶标。每个模块都在大型蛋白质/DNA 药物靶标数据集上进行了彻底验证。
本文介绍了 Sanjeevini，这是一个免费访问的用户友好型网络服务器，可用于辅助药物发现。它在一个teraflop 集群上实现，并通过 http://www.scfbio-iitd.res.in/sanjeevini/sanjeevini.jsp 提供的网络界面访问。本文简要描述了各种模块、它们的科学基础、验证以及如何使用该服务器来开发先导分子的计算建议。
