癌症化学预防虚拟筛选的工作流程系统

2012 IEEE 12th International Conference on Bioinformatics & Bioengineering (BIBE) Pub Date : 2012-11-11 DOI:10.1109/BIBE.2012.6399766

Christos C. Kannas, K. Achilleos, Z. Antoniou, C. Nicolaou, C. Pattichis, Ioanna Kalvari, I. Kirmitzoglou, V. Promponas

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引用次数: 6

摘要

近年来，计算机辅助药物发现技术被广泛用于支持新药的开发。虚拟筛选，实验筛选的计算对应物，试图通过使用计算机模型和工具来复制体外和体内方法的结果。本文介绍了lis平台;一个基于web的科学工作流系统，用于虚拟筛选，主要用于化学预防剂的发现。我们描述了系统的总体设计以及其各个组件的实现。还介绍了该系统早期应用的指示性结果，以说明其潜在的用途和功能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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A workflow system for virtual screening in cancer chemoprevention

Computer-aided drug discovery techniques have been widely used in recent years to support the development of new pharmaceuticals. Virtual screening, the computational counterpart of experimental screening, attempts to replicate the results from in vitro and in vivo methods through the use of in silico models and tools. This paper presents the LISIs platform; a web based scientific workflow system for virtual screening that has been implemented primarily for the discovery of chemoprevention agents. We describe the overall design of the system as well as the implementation of its various components. Indicative results from early applications of the system are also presented to illustrate its potential uses and functionalities.

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2012 IEEE 12th International Conference on Bioinformatics & Bioengineering (BIBE)

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