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Retrievium: a chemical information storage and retrival system - I2I phase I

Retrievium：化学信息存储和检索系统 - I2I 第一阶段

基本信息

批准号：
476898-2015
负责人：
Poirier, Raymond
金额：
$ 9.11万
依托单位：
Memorial University of Newfoundland
依托单位国家：
加拿大
项目类别：
Idea to Innovation
财政年份：
2015
资助国家：
加拿大
起止时间：
2015-01-01 至 2016-12-31
项目状态：
已结题

来源：
https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=578772
关键词：
Retrievium chemical information storage retrival

项目摘要

The goal is to build a platform for a comprehensive computational chemistry repository that will be used to organize and manage computational chemistry data both nationally and globally, allowing scientists and researchers to interact and share information. This chemical information storage and retrieval system will be referred to as Retrievium. Initially Retrievium will focus on chemical information generated computationally. Continuously increasing computing power, storage space and use of computational chemistry in all areas of research will result in the continuous increase in chemical information. Without the availability of a centralized database and robust search tools provided by Retrievium, much information will be recomputed unnecessarily, wasting very valuable person and compute hours. The robust descriptors used to store information in the database will allow for a wide variety of search queries, ranging from the basic "find a particular molecular structure" to very complex queries combining large numbers of different criteria of interest to the researcher. The database will be comprehensive in the sense that it will include different types of chemical information such as molecular structures, energetics, force constants, molecular properties, and experimental data. We are essentially aiming to create the "Google of chemical information". Researchers who use Retrievium will come from all areas of molecular science, including drug and materials design, organic synthesis, energy storage and fundamental research.

目标是建立一个综合计算化学知识库平台，用于组织和管理国家和全球的计算化学数据，使科学家和研究人员能够互动和共享信息。该化学信息存储和检索系统将被称为Retrievium。最初Retrievium将专注于计算产生的化学信息。计算能力、存储空间和计算化学在所有研究领域的使用不断增加，将导致化学信息的不断增加。如果没有Retrievium提供的集中式数据库和强大的搜索工具，许多信息将被不必要地重新计算，浪费非常宝贵的人力和计算时间。用于在数据库中存储信息的强大描述符将允许各种各样的搜索查询，从基本的“找到特定的分子结构”到非常复杂的查询，结合了研究人员感兴趣的大量不同标准。该数据库将是全面的，它将包括不同类型的化学信息，如分子结构，能量学，力常数，分子性质和实验数据。我们的目标是创建“化学信息的谷歌”。使用Retrievium的研究人员将来自分子科学的各个领域，包括药物和材料设计、有机合成、能源储存和基础研究。