用于化学信息学的网络服务基础设施。

Web service infrastructure for chemoinformatics.

作者信息

Dong Xiao, Gilbert Kevin E, Guha Rajarshi, Heiland Randy, Kim Jungkee, Pierce Marlon E, Fox Geoffrey C, Wild David J

机构信息

Indiana University School of Informatics, Community Grids Laboratory, and Chemical Informatics and Cyberinfrastructure Collaboratory, Indiana University, Bloomington, Indiana 47408, USA.

出版信息

J Chem Inf Model. 2007 Jul-Aug;47(4):1303-7. doi: 10.1021/ci6004349. Epub 2007 Jun 29.

DOI:10.1021/ci6004349

PMID:17602467

Abstract

The vast increase of pertinent information available to drug discovery scientists means that there is a strong demand for tools and techniques for organizing and intelligently mining this information for manageable human consumption. At Indiana University, we have developed an infrastructure of chemoinformatics Web services that simplifies the access to this information and the computational techniques that can be applied to it. In this paper, we describe this infrastructure, give some examples of its use, and then discuss our plans to use it as a platform for chemoinformatics application development in the future.

摘要

药物研发科学家可获取的相关信息大量增加，这意味着对用于整理和智能挖掘这些信息以供人类便于使用的工具和技术有强烈需求。在印第安纳大学，我们开发了一个化学信息学网络服务基础设施，它简化了对这些信息的获取以及可应用于这些信息的计算技术。在本文中，我们描述了这个基础设施，给出了一些使用它的例子，然后讨论我们未来将其用作化学信息学应用开发平台的计划。